(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid

C21H23N5O4 — CID 24881140

IUPAC(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
SMILESCc1cccc(C(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)c1C
InChIInChI=1S/C21H23N5O4/c1-13-4-3-5-18(14(13)2)21(30)23-11-15-6-8-16(9-7-15)20(29)25-17(10-19(27)28)12-24-26-22/h3-9,17H,10-12H2,1-2H3,(H,23,30)(H,25,29)(H,27,28)/t17-/m0/s1
InChIKeyYSQNAXXDEHUKEZ-KRWDZBQOSA-N
MW409.45 g/mol
LogP3.12
Rot. Bonds9

About (3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid

(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid (PubChem CID 24881140) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
PubChem CID24881140
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
SMILESCc1cccc(C(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)c1C
InChIInChI=1S/C21H23N5O4/c1-13-4-3-5-18(14(13)2)21(30)23-11-15-6-8-16(9-7-15)20(29)25-17(10-19(27)28)12-24-26-22/h3-9,17H,10-12H2,1-2H3,(H,23,30)(H,25,29)(H,27,28)/t17-/m0/s1
InChIKeyYSQNAXXDEHUKEZ-KRWDZBQOSA-N
XLogP3.12
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882313
(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882627
(3S)-4-azido-3-[[4-[[[2-(3-hydroxyphenyl)acetyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882602
(3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882521
(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
CID 24882459
(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882287
(3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882574
(3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
CID 24882490
(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid
CID 24882674
(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 24882496
5-[[4-[[(2S)-1-azido-3-carboxypropan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-chloro-4-fluorobenzoic acid
CID 24882671
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid (CID 24881140) is (3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid is Cc1cccc(C(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)c1C.
What is the InChIKey of (3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
The InChIKey is YSQNAXXDEHUKEZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-13-4-3-5-18(14(13)2)21(30)23-11-15-6-8-16(9-7-15)20(29)25-17(10-19(27)28)12-24-26-22/h3-9,17H,10-12H2,1-2H3,(H,23,30)(H,25,29)(H,27,28)/t17-/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid has a molecular weight of 409.45 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 24881140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).