(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H34N4O4 — CID 145456454

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H34N4O4/c1-5-14(4)20(27-21(28)17(24)10-13(2)3)22(29)26-19(23(30)31)11-15-12-25-18-9-7-6-8-16(15)18/h6-9,12-14,17,19-20,25H,5,10-11,24H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t14-,17-,19-,20-/m0/s1
InChIKeyTVEOVCYCYGKVPP-HSCHXYMDSA-N
MW430.55 g/mol
LogP2.18
Rot. Bonds11

About (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 145456454) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID145456454
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H34N4O4/c1-5-14(4)20(27-21(28)17(24)10-13(2)3)22(29)26-19(23(30)31)11-15-12-25-18-9-7-6-8-16(15)18/h6-9,12-14,17,19-20,25H,5,10-11,24H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t14-,17-,19-,20-/m0/s1
InChIKeyTVEOVCYCYGKVPP-HSCHXYMDSA-N
XLogP2.18
TPSA137.31 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic 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-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250314
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250294
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 22706362
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 18301312
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 22706359
(2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145454160
3-amino-4-[[3-carboxy-1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247899
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19945853
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoic acid
CID 19945849
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18480953
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251887

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 145456454) is (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is TVEOVCYCYGKVPP-HSCHXYMDSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-5-14(4)20(27-21(28)17(24)10-13(2)3)22(29)26-19(23(30)31)11-15-12-25-18-9-7-6-8-16(15)18/h6-9,12-14,17,19-20,25H,5,10-11,24H2,1-4H3,(H,26,29)(H,27,28)(H,30,31)/t14-,17-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 430.55 g/mol, XLogP of 2.18, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 145456454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).