2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid

C17H24N2O6 — CID 22143921

IUPAC2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(C(=O)NCCN(C(=O)O)C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C17H24N2O6/c1-11(2)9-14(16(21)22)19(17(23)24)8-7-18-15(20)12-5-4-6-13(10-12)25-3/h4-6,10-11,14H,7-9H2,1-3H3,(H,18,20)(H,21,22)(H,23,24)
InChIKeyACJVBFLATMPECP-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.90
Rot. Bonds9

About 2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid

2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid (PubChem CID 22143921) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid
PubChem CID22143921
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid
SMILESCOc1cccc(C(=O)NCCN(C(=O)O)C(CC(C)C)C(=O)O)c1
InChIInChI=1S/C17H24N2O6/c1-11(2)9-14(16(21)22)19(17(23)24)8-7-18-15(20)12-5-4-6-13(10-12)25-3/h4-6,10-11,14H,7-9H2,1-3H3,(H,18,20)(H,21,22)(H,23,24)
InChIKeyACJVBFLATMPECP-UHFFFAOYSA-N
XLogP1.90
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzamide
CID 113064974
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030
N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 3117661
N-[2-[2-(dimethylamino)ethyl-methylsulfonylamino]ethyl]-3-methoxybenzamide
CID 113066241
3-methoxy-N-[2-[3-methoxypropyl(methylsulfonyl)amino]ethyl]benzamide
CID 113066070
3-methoxy-N-[2-[(4-phenylbenzoyl)amino]ethyl]benzamide
CID 40718395
3-methoxy-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 40718391
N-(3-hydroxy-3-phenylpropyl)-3-methoxybenzamide
CID 90499517
N-[2-[(3-methoxybenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108539237
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
3-methoxy-N-[2-[(3-methyl-2-phenylpentanoyl)amino]ethyl]benzamide
CID 78846238
N-[2-[(3-amino-2-methyl-3-phenylpropanoyl)amino]ethyl]-3-methoxybenzamide;hydrochloride
CID 119703511

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid (CID 22143921) is 2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid is COc1cccc(C(=O)NCCN(C(=O)O)C(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is ACJVBFLATMPECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-11(2)9-14(16(21)22)19(17(23)24)8-7-18-15(20)12-5-4-6-13(10-12)25-3/h4-6,10-11,14H,7-9H2,1-3H3,(H,18,20)(H,21,22)(H,23,24).
What are the key properties of 2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid?
2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 352.39 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy-[2-[(3-methoxybenzoyl)amino]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 22143921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).