(2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid

C17H22N4O4 — CID 40746574

IUPAC(2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)C[C@@H](NCCCn1ccnc1)C(=O)O
InChIInChI=1S/C17H22N4O4/c1-25-15-6-3-2-5-13(15)20-16(22)11-14(17(23)24)19-7-4-9-21-10-8-18-12-21/h2-3,5-6,8,10,12,14,19H,4,7,9,11H2,1H3,(H,20,22)(H,23,24)/t14-/m1/s1
InChIKeyWTPUFUSKDFKFBO-CQSZACIVSA-N
MW346.39 g/mol
LogP1.35
Rot. Bonds10

About (2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid

(2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid (PubChem CID 40746574) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid
PubChem CID40746574
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)C[C@@H](NCCCn1ccnc1)C(=O)O
InChIInChI=1S/C17H22N4O4/c1-25-15-6-3-2-5-13(15)20-16(22)11-14(17(23)24)19-7-4-9-21-10-8-18-12-21/h2-3,5-6,8,10,12,14,19H,4,7,9,11H2,1H3,(H,20,22)(H,23,24)/t14-/m1/s1
InChIKeyWTPUFUSKDFKFBO-CQSZACIVSA-N
XLogP1.35
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid
CID 27325397
(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746579
(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 30628649
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
N-(3-imidazol-1-ylpropyl)-2-[2-[(2-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 41158710
N-(3-imidazol-1-ylpropyl)-2-(2-methoxyphenoxy)propanamide
CID 17200482
4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
CID 16803526
(2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
CID 7591185
2-amino-N-(3-imidazol-1-ylpropyl)-6-methoxybenzamide
CID 81420626
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-phenylbenzamide
CID 49487480
2-(3-imidazol-1-ylpropylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 17066757
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid (CID 40746574) is (2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid is COc1ccccc1NC(=O)C[C@@H](NCCCn1ccnc1)C(=O)O.
What is the InChIKey of (2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is WTPUFUSKDFKFBO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-25-15-6-3-2-5-13(15)20-16(22)11-14(17(23)24)19-7-4-9-21-10-8-18-12-21/h2-3,5-6,8,10,12,14,19H,4,7,9,11H2,1H3,(H,20,22)(H,23,24)/t14-/m1/s1.
What are the key properties of (2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid?
(2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 346.39 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 40746574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).