(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid

C18H22N2O3 — CID 7592870

IUPAC(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
SMILESCCCCN[C@H](CC(=O)Nc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H22N2O3/c1-2-3-10-19-16(18(22)23)12-17(21)20-15-9-8-13-6-4-5-7-14(13)11-15/h4-9,11,16,19H,2-3,10,12H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1
InChIKeyPRMZVWVYVFBOOB-MRXNPFEDSA-N
MW314.38 g/mol
LogP3.01
Rot. Bonds8

About (2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid

(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid (PubChem CID 7592870) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
PubChem CID7592870
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
SMILESCCCCN[C@H](CC(=O)Nc1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C18H22N2O3/c1-2-3-10-19-16(18(22)23)12-17(21)20-15-9-8-13-6-4-5-7-14(13)11-15/h4-9,11,16,19H,2-3,10,12H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1
InChIKeyPRMZVWVYVFBOOB-MRXNPFEDSA-N
XLogP3.01
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(naphthalen-2-ylamino)-4-oxo-2-(propylamino)butanoic acid
CID 18886290
(2R)-2-(3-methoxypropylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7422315
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
(2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592793
4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 3237028
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
4-(4-amino-3-nitroanilino)-2-(butylamino)-4-oxobutanoic acid
CID 66491297
4-(naphthalen-2-ylamino)-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
CID 18886284
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2S)-4-(4-methoxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591100

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid (CID 7592870) is (2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid is CCCCN[C@H](CC(=O)Nc1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid?
The InChIKey is PRMZVWVYVFBOOB-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-3-10-19-16(18(22)23)12-17(21)20-15-9-8-13-6-4-5-7-14(13)11-15/h4-9,11,16,19H,2-3,10,12H2,1H3,(H,20,21)(H,22,23)/t16-/m1/s1.
What are the key properties of (2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid?
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 7592870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).