(3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid

C23H27N5O6 — CID 24882490

IUPAC(3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
SMILESCOc1ccc(CCC(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)cc1OC
InChIInChI=1S/C23H27N5O6/c1-33-19-9-5-15(11-20(19)34-2)6-10-21(29)25-13-16-3-7-17(8-4-16)23(32)27-18(12-22(30)31)14-26-28-24/h3-5,7-9,11,18H,6,10,12-14H2,1-2H3,(H,25,29)(H,27,32)(H,30,31)/t18-/m0/s1
InChIKeyYYHPKEYPYYJLJK-SFHVURJKSA-N
MW469.50 g/mol
LogP2.84
Rot. Bonds13

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

(3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid (PubChem CID 24882490) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is (3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
PubChem CID24882490
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name(3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
SMILESCOc1ccc(CCC(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)cc1OC
InChIInChI=1S/C23H27N5O6/c1-33-19-9-5-15(11-20(19)34-2)6-10-21(29)25-13-16-3-7-17(8-4-16)23(32)27-18(12-22(30)31)14-26-28-24/h3-5,7-9,11,18H,6,10,12-14H2,1-2H3,(H,25,29)(H,27,32)(H,30,31)/t18-/m0/s1
InChIKeyYYHPKEYPYYJLJK-SFHVURJKSA-N
XLogP2.84
TPSA162.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

(3S)-4-azido-3-[[4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid
CID 24882459
(3S)-4-azido-3-[[4-[[(2,4-dimethoxybenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24882627
(3S)-4-azido-3-[[4-[(4-cyclohexylbutanoylamino)methyl]benzoyl]amino]butanoic acid
CID 24882496
(3S)-4-azido-3-[[4-[[(2,3-dimethylbenzoyl)amino]methyl]benzoyl]amino]butanoic acid
CID 24881140
4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]benzamide
CID 108743920
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
3-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 46764441
(3S)-4-azido-3-[[4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoyl]amino]butanoic acid
CID 24882674
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]butanamide
CID 108574268
[4-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931312
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709

Frequently Asked Questions

What is the IUPAC name of (3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid (CID 24882490) is (3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid is COc1ccc(CCC(=O)NCc2ccc(C(=O)N[C@H](CN=[N+]=[N-])CC(=O)O)cc2)cc1OC.
What is the InChIKey of (3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid?
The InChIKey is YYHPKEYPYYJLJK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-33-19-9-5-15(11-20(19)34-2)6-10-21(29)25-13-16-3-7-17(8-4-16)23(32)27-18(12-22(30)31)14-26-28-24/h3-5,7-9,11,18H,6,10,12-14H2,1-2H3,(H,25,29)(H,27,32)(H,30,31)/t18-/m0/s1.
What are the key properties of (3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid?
(3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid has a molecular weight of 469.50 g/mol, XLogP of 2.84, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-azido-3-[[4-[[3-(3,4-dimethoxyphenyl)propanoylamino]methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 24882490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).