(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid

C32H45N3O7 — CID 175929326

IUPAC(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C32H45N3O7/c1-20(2)17-25(34-31(40)41-19-23-11-9-8-10-12-23)28(36)33-26(29(37)35-27(21(3)4)30(38)39)18-22-13-15-24(16-14-22)42-32(5,6)7/h8-16,20-21,25-27H,17-19H2,1-7H3,(H,33,36)(H,34,40)(H,35,37)(H,38,39)/t25-,26-,27-/m0/s1
InChIKeyVOLDWRLPNBUPAC-QKDODKLFSA-N
MW583.73 g/mol
LogP4.46
Rot. Bonds14

About (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid

(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid (PubChem CID 175929326) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
PubChem CID175929326
Molecular FormulaC32H45N3O7
Molecular Weight583.73 g/mol
Exact Mass583.33
IUPAC Name(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C32H45N3O7/c1-20(2)17-25(34-31(40)41-19-23-11-9-8-10-12-23)28(36)33-26(29(37)35-27(21(3)4)30(38)39)18-22-13-15-24(16-14-22)42-32(5,6)7/h8-16,20-21,25-27H,17-19H2,1-7H3,(H,33,36)(H,34,40)(H,35,37)(H,38,39)/t25-,26-,27-/m0/s1
InChIKeyVOLDWRLPNBUPAC-QKDODKLFSA-N
XLogP4.46
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid
CID 91159705
(2S)-2-[[(2S)-3-(4-butoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 175929334
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
methyl (2S,3R)-3-hydroxy-2-[[(2R)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 7072729
methyl (2R,3R)-3-hydroxy-2-[[(2S)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 26952871
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 175922934
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
CID 67335724
CID 67335724
methyl (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoate
CID 7073147
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3119488
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18301810

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid (CID 175929326) is (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid?
The InChIKey is VOLDWRLPNBUPAC-QKDODKLFSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-20(2)17-25(34-31(40)41-19-23-11-9-8-10-12-23)28(36)33-26(29(37)35-27(21(3)4)30(38)39)18-22-13-15-24(16-14-22)42-32(5,6)7/h8-16,20-21,25-27H,17-19H2,1-7H3,(H,33,36)(H,34,40)(H,35,37)(H,38,39)/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid has a molecular weight of 583.73 g/mol, XLogP of 4.46, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]butanoic acid is sourced from PubChem (CID 175929326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).