(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid

C13H19N3O5S — CID 175082787

IUPAC(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H19N3O5S/c14-8-2-1-3-11(13(18)19)16-12(17)9-4-6-10(7-5-9)22(15,20)21/h4-7,11H,1-3,8,14H2,(H,16,17)(H,18,19)(H2,15,20,21)/t11-/m0/s1
InChIKeyVVDQPDFAVATTDI-NSHDSACASA-N
MW329.38 g/mol
LogP-0.35
Rot. Bonds8

About (2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid

(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid (PubChem CID 175082787) has the molecular formula C13H19N3O5S and a molecular weight of 329.38 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
PubChem CID175082787
Molecular FormulaC13H19N3O5S
Molecular Weight329.38 g/mol
Exact Mass329.10
IUPAC Name(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C13H19N3O5S/c14-8-2-1-3-11(13(18)19)16-12(17)9-4-6-10(7-5-9)22(15,20)21/h4-7,11H,1-3,8,14H2,(H,16,17)(H,18,19)(H2,15,20,21)/t11-/m0/s1
InChIKeyVVDQPDFAVATTDI-NSHDSACASA-N
XLogP-0.35
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[(4-fluorosulfonylbenzoyl)amino]hexanoic acid
CID 91387836
(2S)-6-amino-2-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
CID 10594692
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
(2S)-6-amino-2-[[4-(dipropylsulfamoyl)benzoyl]amino]hexanoic acid;2,2,2-trifluoroacetic acid
CID 122185690
6-amino-2-[bis(4-sulfamoylbenzoyl)amino]hexanoic acid
CID 175082783
(2S)-2-[(4-propan-2-ylsulfonylbenzoyl)amino]hexanoic acid
CID 120614918
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
CID 107822947
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
(2R)-6-amino-2-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 22873096

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid (CID 175082787) is (2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid is NCCCC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid?
The InChIKey is VVDQPDFAVATTDI-NSHDSACASA-N. The full InChI is InChI=1S/C13H19N3O5S/c14-8-2-1-3-11(13(18)19)16-12(17)9-4-6-10(7-5-9)22(15,20)21/h4-7,11H,1-3,8,14H2,(H,16,17)(H,18,19)(H2,15,20,21)/t11-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid?
(2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid has a molecular weight of 329.38 g/mol, XLogP of -0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(4-sulfamoylbenzoyl)amino]hexanoic acid is sourced from PubChem (CID 175082787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).