(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

C19H26N4O12S — CID 10230371

About (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (PubChem CID 10230371) has the molecular formula C19H26N4O12S and a molecular weight of 534.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• PubChem CID: 10230371
• Molecular Formula: C19H26N4O12S
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.13
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
• SMILES: NCC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C19H26N4O12S/c20-8-15(25)21-13(7-10-1-3-11(4-2-10)35-36(32,33)34)17(28)23-14(9-24)18(29)22-12(19(30)31)5-6-16(26)27/h1-4,12-14,24H,5-9,20H2,(H,21,25)(H,22,29)(H,23,28)(H,26,27)(H,30,31)(H,32,33,34)/t12-,13-,14-/m0/s1
• InChIKey: GWNHCGCZMVPMTJ-IHRRRGAJSA-N
• XLogP: -3.23
• TPSA: 271.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid (CID 10230371) is (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is NCC(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

The InChIKey is GWNHCGCZMVPMTJ-IHRRRGAJSA-N. The full InChI is InChI=1S/C19H26N4O12S/c20-8-15(25)21-13(7-10-1-3-11(4-2-10)35-36(32,33)34)17(28)23-14(9-24)18(29)22-12(19(30)31)5-6-16(26)27/h1-4,12-14,24H,5-9,20H2,(H,21,25)(H,22,29)(H,23,28)(H,26,27)(H,30,31)(H,32,33,34)/t12-,13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid has a molecular weight of 534.50 g/mol, XLogP of -3.23, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 10230371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).