(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid

C20H25N3O4 — CID 30628649

IUPAC(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)C[C@@H](NCCNCc1ccccc1)C(=O)O
InChIInChI=1S/C20H25N3O4/c1-27-18-10-6-5-9-16(18)23-19(24)13-17(20(25)26)22-12-11-21-14-15-7-3-2-4-8-15/h2-10,17,21-22H,11-14H2,1H3,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyKHPFDTTWEDPNMD-QGZVFWFLSA-N
MW371.44 g/mol
LogP1.86
Rot. Bonds11

About (2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid

(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid (PubChem CID 30628649) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
PubChem CID30628649
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccccc1NC(=O)C[C@@H](NCCNCc1ccccc1)C(=O)O
InChIInChI=1S/C20H25N3O4/c1-27-18-10-6-5-9-16(18)23-19(24)13-17(20(25)26)22-12-11-21-14-15-7-3-2-4-8-15/h2-10,17,21-22H,11-14H2,1H3,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyKHPFDTTWEDPNMD-QGZVFWFLSA-N
XLogP1.86
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
(2R)-2-[2-(2-hydroxyethoxy)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746579
(2S)-2-[2-(benzylamino)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid
CID 7590858
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
(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 2212217
4-(5-chloro-2-methoxyanilino)-2-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 3379069
(2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746574
4-(2,5-dimethoxyanilino)-4-oxo-2-(propylamino)butanoic acid
CID 3381137
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
(2S)-4-(2,4-dimethoxyanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397620
2-[(4-hydroxyphenyl)methylamino]-N-(2-methoxyphenyl)acetamide
CID 114331761

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid (CID 30628649) is (2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid is COc1ccccc1NC(=O)C[C@@H](NCCNCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is KHPFDTTWEDPNMD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-27-18-10-6-5-9-16(18)23-19(24)13-17(20(25)26)22-12-11-21-14-15-7-3-2-4-8-15/h2-10,17,21-22H,11-14H2,1H3,(H,23,24)(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid?
(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 371.44 g/mol, XLogP of 1.86, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 30628649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).