(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

C22H30N4O8 — CID 59601455

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1)C(C)C
InChIInChI=1S/C22H30N4O8/c1-11(2)18(21(33)24-15(12(3)27)10-17(30)31)25-22(34)19(13-7-5-4-6-8-13)26-20(32)14(23)9-16(28)29/h4-8,11,14-15,18-19H,9-10,23H2,1-3H3,(H,24,33)(H,25,34)(H,26,32)(H,28,29)(H,30,31)/t14-,15-,18-,19-/m0/s1
InChIKeyJPZPBSIUSRICKJ-LNMJFAINSA-N
MW478.50 g/mol
LogP-0.66
Rot. Bonds13

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (PubChem CID 59601455) has the molecular formula C22H30N4O8 and a molecular weight of 478.50 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
PubChem CID59601455
Molecular FormulaC22H30N4O8
Molecular Weight478.50 g/mol
Exact Mass478.21
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
SMILESCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1)C(C)C
InChIInChI=1S/C22H30N4O8/c1-11(2)18(21(33)24-15(12(3)27)10-17(30)31)25-22(34)19(13-7-5-4-6-8-13)26-20(32)14(23)9-16(28)29/h4-8,11,14-15,18-19H,9-10,23H2,1-3H3,(H,24,33)(H,25,34)(H,26,32)(H,28,29)(H,30,31)/t14-,15-,18-,19-/m0/s1
InChIKeyJPZPBSIUSRICKJ-LNMJFAINSA-N
XLogP-0.66
TPSA204.99 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 5-0.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic 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

(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
(3S)-3-amino-4-[[(2R)-1-[[(1R)-2-ethoxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 54213385
3-amino-4-[(2-methyl-1-phenylpropyl)amino]-4-oxobutanoic acid
CID 64896854
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254299
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18223134
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18248892
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254364
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18254389
(2S)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 175717417
(2R)-2,6-diamino-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(1R)-2-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexanamide
CID 10233833
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[[(1S)-1-phenylpropyl]amino]butan-2-yl]amino]butanoic acid
CID 10314896
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
CID 18298729

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid (CID 59601455) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)c1ccccc1)C(C)C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
The InChIKey is JPZPBSIUSRICKJ-LNMJFAINSA-N. The full InChI is InChI=1S/C22H30N4O8/c1-11(2)18(21(33)24-15(12(3)27)10-17(30)31)25-22(34)19(13-7-5-4-6-8-13)26-20(32)14(23)9-16(28)29/h4-8,11,14-15,18-19H,9-10,23H2,1-3H3,(H,24,33)(H,25,34)(H,26,32)(H,28,29)(H,30,31)/t14-,15-,18-,19-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid has a molecular weight of 478.50 g/mol, XLogP of -0.66, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59601455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).