(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid

C16H31N5O5S — CID 175691981

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid (PubChem CID 175691981) has the molecular formula C16H31N5O5S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 175691981
• Molecular Formula: C16H31N5O5S
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.20
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C16H31N5O5S/c1-9(2)12(15(24)25)21-14(23)11(5-4-7-19-16(18)26)20-13(22)10(17)6-8-27-3/h9-12H,4-8,17H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)(H3,18,19,26)/t10-,11-,12-/m0/s1
• InChIKey: KRLQIGARUIJFBL-SRVKXCTJSA-N
• XLogP: -0.77
• TPSA: 176.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid (CID 175691981) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is KRLQIGARUIJFBL-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H31N5O5S/c1-9(2)12(15(24)25)21-14(23)11(5-4-7-19-16(18)26)20-13(22)10(17)6-8-27-3/h9-12H,4-8,17H2,1-3H3,(H,20,22)(H,21,23)(H,24,25)(H3,18,19,26)/t10-,11-,12-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 405.52 g/mol, XLogP of -0.77, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 175691981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).