(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

C19H30N6O8S — CID 131713882

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 131713882) has the molecular formula C19H30N6O8S and a molecular weight of 502.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 131713882
• Molecular Formula: C19H30N6O8S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.18
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)cc1
• InChI: InChI=1S/C19H30N6O8S/c1-11-4-6-12(7-5-11)34(32,33)25-19(21)22-8-2-3-13(20)16(28)23-14(9-26)17(29)24-15(10-27)18(30)31/h4-7,13-15,26-27H,2-3,8-10,20H2,1H3,(H,23,28)(H,24,29)(H,30,31)(H3,21,22,25)/t13-,14-,15-/m0/s1
• InChIKey: LRLMHHUYRWGVBK-KKUMJFAQSA-N
• XLogP: -3.27
• TPSA: 246.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (CID 131713882) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is LRLMHHUYRWGVBK-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H30N6O8S/c1-11-4-6-12(7-5-11)34(32,33)25-19(21)22-8-2-3-13(20)16(28)23-14(9-26)17(29)24-15(10-27)18(30)31/h4-7,13-15,26-27H,2-3,8-10,20H2,1H3,(H,23,28)(H,24,29)(H,30,31)(H3,21,22,25)/t13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 502.55 g/mol, XLogP of -3.27, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 131713882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).