(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid

C21H31N5O7 — CID 66911727

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid
SMILESCC(C)C[C@H](N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)CNC(=O)c1ccccc1
InChIInChI=1S/C9H9NO3.C6H9N3O2.C6H13NO2/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4;1-4(2)3-5(7)6(8)9/h1-5H,6H2,(H,10,13)(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t;2*5-/m.00/s1
InChIKeyBNMHXHMJCSTWEQ-VOXJJDTJSA-N
MW465.51 g/mol
LogP0.31
Rot. Bonds9

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid (PubChem CID 66911727) has the molecular formula C21H31N5O7 and a molecular weight of 465.51 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid
PubChem CID66911727
Molecular FormulaC21H31N5O7
Molecular Weight465.51 g/mol
Exact Mass465.22
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid
SMILESCC(C)C[C@H](N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)CNC(=O)c1ccccc1
InChIInChI=1S/C9H9NO3.C6H9N3O2.C6H13NO2/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4;1-4(2)3-5(7)6(8)9/h1-5H,6H2,(H,10,13)(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t;2*5-/m.00/s1
InChIKeyBNMHXHMJCSTWEQ-VOXJJDTJSA-N
XLogP0.31
TPSA221.72 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.51
LogP ≤ 50.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-4-methylpentanoic acid;2-amino-3-phenylpropanoic acid
CID 175083689
(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 121483784
2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 569657
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18495632
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124498
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid?
The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid (CID 66911727) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid.
What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid?
The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid is CC(C)C[C@H](N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)CNC(=O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid?
The InChIKey is BNMHXHMJCSTWEQ-VOXJJDTJSA-N. The full InChI is InChI=1S/C9H9NO3.C6H9N3O2.C6H13NO2/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;7-5(6(10)11)1-4-2-8-3-9-4;1-4(2)3-5(7)6(8)9/h1-5H,6H2,(H,10,13)(H,11,12);2-3,5H,1,7H2,(H,8,9)(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t;2*5-/m.00/s1.
What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid?
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid has a molecular weight of 465.51 g/mol, XLogP of 0.31, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;2-benzamidoacetic acid is sourced from PubChem (CID 66911727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).