(3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid

C21H23N5O5 — CID 24882521

IUPAC(3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid
SMILESCOC(C(=O)NCc1ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C21H23N5O5/c1-31-19(15-5-3-2-4-6-15)21(30)23-12-14-7-9-16(10-8-14)20(29)25-17(11-18(27)28)13-24-26-22/h2-10,17,19H,11-13H2,1H3,(H,23,30)(H,25,29)(H,27,28)/t17-,19?/m0/s1
InChIKeyLYMTXTCMFRDSMU-KKFHFHRHSA-N
MW425.45 g/mol
LogP2.57
Rot. Bonds11

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

(3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid (PubChem CID 24882521) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid
PubChem CID24882521
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name(3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid
SMILESCOC(C(=O)NCc1ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc1)c1ccccc1
InChIInChI=1S/C21H23N5O5/c1-31-19(15-5-3-2-4-6-15)21(30)23-12-14-7-9-16(10-8-14)20(29)25-17(11-18(27)28)13-24-26-22/h2-10,17,19H,11-13H2,1H3,(H,23,30)(H,25,29)(H,27,28)/t17-,19?/m0/s1
InChIKeyLYMTXTCMFRDSMU-KKFHFHRHSA-N
XLogP2.57
TPSA153.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24881140
(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-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
CID 24882490
(2R)-2-methoxy-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 6543594
(3S)-4-azido-3-[[4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882313
(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
CID 24882459
(3S)-4-azido-3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882574
(3S)-4-azido-3-[[4-[[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]methyl]benzoyl]amino]butanoic acid
CID 24882287
(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
4-[2-[(2-methoxy-2-phenylacetyl)amino]ethyl]benzoic acid
CID 119038942

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid (CID 24882521) is (3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid is COC(C(=O)NCc1ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc1)c1ccccc1.
What is the InChIKey of (3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid?
The InChIKey is LYMTXTCMFRDSMU-KKFHFHRHSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-31-19(15-5-3-2-4-6-15)21(30)23-12-14-7-9-16(10-8-14)20(29)25-17(11-18(27)28)13-24-26-22/h2-10,17,19H,11-13H2,1H3,(H,23,30)(H,25,29)(H,27,28)/t17-,19?/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid has a molecular weight of 425.45 g/mol, XLogP of 2.57, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azido-3-[[4-[[(2-methoxy-2-phenylacetyl)amino]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 24882521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).