5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid

C18H29N5O7S — CID 167525362

About 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid

5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid (PubChem CID 167525362) has the molecular formula C18H29N5O7S and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid
• PubChem CID: 167525362
• Molecular Formula: C18H29N5O7S
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.18
• IUPAC Name: 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C18H29N5O7S/c1-10(2)15(19)17(26)23-13(4-3-7-21-18(20)27)16(25)22-12-6-5-11(9-24)14(8-12)31(28,29)30/h5-6,8,10,13,15,24H,3-4,7,9,19H2,1-2H3,(H,22,25)(H,23,26)(H3,20,21,27)(H,28,29,30)/t13-,15-/m0/s1
• InChIKey: YFRZGMYPXDMXPI-ZFWWWQNUSA-N
• XLogP: -0.72
• TPSA: 213.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid?

The IUPAC name of 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid (CID 167525362) is 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid.

What is the SMILES notation for 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid?

The canonical SMILES for 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid is CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)c(S(=O)(=O)O)c1.

What is the InChIKey of 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid?

The InChIKey is YFRZGMYPXDMXPI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H29N5O7S/c1-10(2)15(19)17(26)23-13(4-3-7-21-18(20)27)16(25)22-12-6-5-11(9-24)14(8-12)31(28,29)30/h5-6,8,10,13,15,24H,3-4,7,9,19H2,1-2H3,(H,22,25)(H,23,26)(H3,20,21,27)(H,28,29,30)/t13-,15-/m0/s1.

What are the key properties of 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid?

5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid has a molecular weight of 459.53 g/mol, XLogP of -0.72, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-2-(hydroxymethyl)benzenesulfonic acid is sourced from PubChem (CID 167525362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).