(2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid

C18H29N3O4S3 — CID 10049294

IUPAC(2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](CCCNC(=O)[C@@H](N)CS)Cc1cccs1)C(=O)O
InChIInChI=1S/C18H29N3O4S3/c1-27-9-6-15(18(24)25)21-16(22)12(10-13-5-3-8-28-13)4-2-7-20-17(23)14(19)11-26/h3,5,8,12,14-15,26H,2,4,6-7,9-11,19H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t12-,14-,15-/m0/s1
InChIKeyHMBVZGUDIZJMIK-QEJZJMRPSA-N
MW447.65 g/mol
LogP1.38
Rot. Bonds14

About (2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10049294) has the molecular formula C18H29N3O4S3 and a molecular weight of 447.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10049294
Molecular FormulaC18H29N3O4S3
Molecular Weight447.65 g/mol
Exact Mass447.13
IUPAC Name(2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](CCCNC(=O)[C@@H](N)CS)Cc1cccs1)C(=O)O
InChIInChI=1S/C18H29N3O4S3/c1-27-9-6-15(18(24)25)21-16(22)12(10-13-5-3-8-28-13)4-2-7-20-17(23)14(19)11-26/h3,5,8,12,14-15,26H,2,4,6-7,9-11,19H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t12-,14-,15-/m0/s1
InChIKeyHMBVZGUDIZJMIK-QEJZJMRPSA-N
XLogP1.38
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 10049294) is (2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H](CCCNC(=O)[C@@H](N)CS)Cc1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HMBVZGUDIZJMIK-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H29N3O4S3/c1-27-9-6-15(18(24)25)21-16(22)12(10-13-5-3-8-28-13)4-2-7-20-17(23)14(19)11-26/h3,5,8,12,14-15,26H,2,4,6-7,9-11,19H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t12-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 447.65 g/mol, XLogP of 1.38, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-2-(thiophen-2-ylmethyl)pentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10049294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).