3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

C12H16ClN3O8S2 — CID 53377769

IUPAC3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCS(=O)(=O)NC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H16ClN3O8S2/c1-25(20,21)16-12(19)7(14)2-3-10(17)15-8-4-6(13)5-9(11(8)18)26(22,23)24/h4-5,7,18H,2-3,14H2,1H3,(H,15,17)(H,16,19)(H,22,23,24)/t7-/m0/s1
InChIKeyRIUYMRRBPOLDDB-ZETCQYMHSA-N
MW429.86 g/mol
LogP-0.59
Rot. Bonds7

About 3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid

3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (PubChem CID 53377769) has the molecular formula C12H16ClN3O8S2 and a molecular weight of 429.86 g/mol. Its IUPAC name is 3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
PubChem CID53377769
Molecular FormulaC12H16ClN3O8S2
Molecular Weight429.86 g/mol
Exact Mass429.01
IUPAC Name3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid
SMILESCS(=O)(=O)NC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C12H16ClN3O8S2/c1-25(20,21)16-12(19)7(14)2-3-10(17)15-8-4-6(13)5-9(11(8)18)26(22,23)24/h4-5,7,18H,2-3,14H2,1H3,(H,15,17)(H,16,19)(H,22,23,24)/t7-/m0/s1
InChIKeyRIUYMRRBPOLDDB-ZETCQYMHSA-N
XLogP-0.59
TPSA192.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The IUPAC name of 3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid (CID 53377769) is 3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid.
What is the SMILES notation for 3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The canonical SMILES for 3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is CS(=O)(=O)NC(=O)[C@@H](N)CCC(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
The InChIKey is RIUYMRRBPOLDDB-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16ClN3O8S2/c1-25(20,21)16-12(19)7(14)2-3-10(17)15-8-4-6(13)5-9(11(8)18)26(22,23)24/h4-5,7,18H,2-3,14H2,1H3,(H,15,17)(H,16,19)(H,22,23,24)/t7-/m0/s1.
What are the key properties of 3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid?
3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid has a molecular weight of 429.86 g/mol, XLogP of -0.59, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4S)-4-amino-5-(methanesulfonamido)-5-oxopentanoyl]amino]-5-chloro-2-hydroxybenzenesulfonic acid is sourced from PubChem (CID 53377769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).