(2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid

C24H39N5O7S — CID 131716234

About (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid (PubChem CID 131716234) has the molecular formula C24H39N5O7S and a molecular weight of 541.67 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 131716234
• Molecular Formula: C24H39N5O7S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.26
• IUPAC Name: (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C24H39N5O7S/c1-7-16(3)19(21(31)32)28-20(30)18(27-23(33)36-24(4,5)6)9-8-14-26-22(25)29-37(34,35)17-12-10-15(2)11-13-17/h10-13,16,18-19H,7-9,14H2,1-6H3,(H,27,33)(H,28,30)(H,31,32)(H3,25,26,29)/t16-,18-,19-/m0/s1
• InChIKey: AGTFCSHGRSTXJC-WDSOQIARSA-N
• XLogP: 1.88
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid (CID 131716234) is (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid?

The InChIKey is AGTFCSHGRSTXJC-WDSOQIARSA-N. The full InChI is InChI=1S/C24H39N5O7S/c1-7-16(3)19(21(31)32)28-20(30)18(27-23(33)36-24(4,5)6)9-8-14-26-22(25)29-37(34,35)17-12-10-15(2)11-13-17/h10-13,16,18-19H,7-9,14H2,1-6H3,(H,27,33)(H,28,30)(H,31,32)(H3,25,26,29)/t16-,18-,19-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 541.67 g/mol, XLogP of 1.88, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 131716234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).