(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

C28H45N5O9 — CID 70415340

IUPAC(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)C[C@H](N)[C@@H](O)CC(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H19NO4.C8H17NO3.C6H9N3O2/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-5(2)3-6(9)7(10)4-8(11)12;7-5(6(10)11)1-4-2-8-3-9-4/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);5-7,10H,3-4,9H2,1-2H3,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t11-;6-,7-;5-/m000/s1
InChIKeyAOARJGPOMASVPE-SYZSCAQASA-N
MW595.69 g/mol
LogP1.77
Rot. Bonds12

About (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid

(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 70415340) has the molecular formula C28H45N5O9 and a molecular weight of 595.69 g/mol. Its IUPAC name is (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
PubChem CID70415340
Molecular FormulaC28H45N5O9
Molecular Weight595.69 g/mol
Exact Mass595.32
IUPAC Name(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)C[C@H](N)[C@@H](O)CC(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C14H19NO4.C8H17NO3.C6H9N3O2/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-5(2)3-6(9)7(10)4-8(11)12;7-5(6(10)11)1-4-2-8-3-9-4/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);5-7,10H,3-4,9H2,1-2H3,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t11-;6-,7-;5-/m000/s1
InChIKeyAOARJGPOMASVPE-SYZSCAQASA-N
XLogP1.77
TPSA251.18 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 51.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18494042
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 175083689
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-hydroxy-5-methylhexan-3-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70460518
(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18499219
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18496776
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18497987
2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18497867
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-3-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10819169
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236811
4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18494839
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid;dihydrate
CID 175739992

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid (CID 70415340) is (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O.CC(C)C[C@H](N)[C@@H](O)CC(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is AOARJGPOMASVPE-SYZSCAQASA-N. The full InChI is InChI=1S/C14H19NO4.C8H17NO3.C6H9N3O2/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-5(2)3-6(9)7(10)4-8(11)12;7-5(6(10)11)1-4-2-8-3-9-4/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);5-7,10H,3-4,9H2,1-2H3,(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11)/t11-;6-,7-;5-/m000/s1.
What are the key properties of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid?
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 595.69 g/mol, XLogP of 1.77, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 70415340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).