(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid

C20H29N3O6 — CID 153286593

IUPAC(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C20H29N3O6/c1-20(2,3)29-19(28)23-14(10-9-13-7-5-4-6-8-13)17(25)22-15(18(26)27)11-12-16(21)24/h4-8,14-15H,9-12H2,1-3H3,(H2,21,24)(H,22,25)(H,23,28)(H,26,27)/t14-,15+/m1/s1
InChIKeyGANMHSBSBPSVMO-CABCVRRESA-N
MW407.47 g/mol
LogP1.35
Rot. Bonds10

About (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 153286593) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
PubChem CID153286593
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C20H29N3O6/c1-20(2,3)29-19(28)23-14(10-9-13-7-5-4-6-8-13)17(25)22-15(18(26)27)11-12-16(21)24/h4-8,14-15H,9-12H2,1-3H3,(H2,21,24)(H,22,25)(H,23,28)(H,26,27)/t14-,15+/m1/s1
InChIKeyGANMHSBSBPSVMO-CABCVRRESA-N
XLogP1.35
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725
(2S)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 176720920
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
(2R)-5-amino-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 98367462
(2S)-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 170900520
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906
tert-butyl N-[6-[[5-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 3332064
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid (CID 153286593) is (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid is CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is GANMHSBSBPSVMO-CABCVRRESA-N. The full InChI is InChI=1S/C20H29N3O6/c1-20(2,3)29-19(28)23-14(10-9-13-7-5-4-6-8-13)17(25)22-15(18(26)27)11-12-16(21)24/h4-8,14-15H,9-12H2,1-3H3,(H2,21,24)(H,22,25)(H,23,28)(H,26,27)/t14-,15+/m1/s1.
What are the key properties of (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 407.47 g/mol, XLogP of 1.35, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 153286593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).