(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C19H30N4O5S — CID 10159524

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cccs1)NC(=O)CCN)C(=O)O
InChIInChI=1S/C19H30N4O5S/c1-11(2)9-15(19(27)28)23-17(25)12(3)21-18(26)14(22-16(24)6-7-20)10-13-5-4-8-29-13/h4-5,8,11-12,14-15H,6-7,9-10,20H2,1-3H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)/t12-,14-,15-/m0/s1
InChIKeyZCPBIWXPIKPWNZ-QEJZJMRPSA-N
MW426.54 g/mol
LogP0.24
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 10159524) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
PubChem CID10159524
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cccs1)NC(=O)CCN)C(=O)O
InChIInChI=1S/C19H30N4O5S/c1-11(2)9-15(19(27)28)23-17(25)12(3)21-18(26)14(22-16(24)6-7-20)10-13-5-4-8-29-13/h4-5,8,11-12,14-15H,6-7,9-10,20H2,1-3H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)/t12-,14-,15-/m0/s1
InChIKeyZCPBIWXPIKPWNZ-QEJZJMRPSA-N
XLogP0.24
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 50.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic 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

(2S)-4-methyl-2-(3-thiophen-2-ylpropanoylamino)pentanoic acid
CID 61155171
2-[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 23182429
2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 23321929
(2R)-4-methyl-2-[[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 119364594
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175809677
(2S)-4-methyl-2-(thiophene-2-carbonylamino)pentanoic acid
CID 42150236
2-[(2-amino-2-thiophen-2-ylacetyl)amino]-4-methylpentanoic acid
CID 113279146
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(4-anilino-4-oxobutanoyl)amino]-3-thiophen-2-ylpropanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 71141201
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 10191617
2-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 4584163
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175717143
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 13037660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 10159524) is (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cccs1)NC(=O)CCN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZCPBIWXPIKPWNZ-QEJZJMRPSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-11(2)9-15(19(27)28)23-17(25)12(3)21-18(26)14(22-16(24)6-7-20)10-13-5-4-8-29-13/h4-5,8,11-12,14-15H,6-7,9-10,20H2,1-3H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)/t12-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 426.54 g/mol, XLogP of 0.24, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-thiophen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10159524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).