(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole

C14H23N5O6S — CID 89155482

About (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole (PubChem CID 89155482) has the molecular formula C14H23N5O6S and a molecular weight of 389.43 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole
• PubChem CID: 89155482
• Molecular Formula: C14H23N5O6S
• Molecular Weight: 389.43 g/mol
• Exact Mass: 389.14
• IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole
• SMILES: Cc1cn[nH]c1.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C10H17N3O6S.C4H6N2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-4-2-5-6-3-4/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);2-3H,1H3,(H,5,6)/t5-,6-;/m0./s1
• InChIKey: WTVFWXDAWFDKFT-GEMLJDPKSA-N
• XLogP: -1.49
• TPSA: 187.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.43
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole?

The IUPAC name of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole (CID 89155482) is (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole.

What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole?

The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole is Cc1cn[nH]c1.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole?

The InChIKey is WTVFWXDAWFDKFT-GEMLJDPKSA-N. The full InChI is InChI=1S/C10H17N3O6S.C4H6N2/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;1-4-2-5-6-3-4/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);2-3H,1H3,(H,5,6)/t5-,6-;/m0./s1.

What are the key properties of (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole?

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole has a molecular weight of 389.43 g/mol, XLogP of -1.49, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;4-methyl-1H-pyrazole is sourced from PubChem (CID 89155482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).