(2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid

C15H14N2O5 — CID 22866684

IUPAC(2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid
SMILESNc1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2ccccc2c1
InChIInChI=1S/C15H14N2O5/c16-9-5-8-3-1-2-4-10(8)11(6-9)14(20)17-12(15(21)22)7-13(18)19/h1-6,12H,7,16H2,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1
InChIKeyXNSSYLOOMONVPL-LBPRGKRZSA-N
MW302.29 g/mol
LogP1.08
Rot. Bonds5

About (2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid

(2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid (PubChem CID 22866684) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is (2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid
PubChem CID22866684
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name(2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid
SMILESNc1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2ccccc2c1
InChIInChI=1S/C15H14N2O5/c16-9-5-8-3-1-2-4-10(8)11(6-9)14(20)17-12(15(21)22)7-13(18)19/h1-6,12H,7,16H2,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1
InChIKeyXNSSYLOOMONVPL-LBPRGKRZSA-N
XLogP1.08
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid
CID 107794763
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
2-[(3-bromonaphthalene-1-carbonyl)amino]-4-methoxybutanoic acid
CID 120702545
3-methoxy-2-(naphthalene-1-carbonylamino)propanoic acid
CID 70817249
2-(naphthalen-1-ylamino)butanedioic acid
CID 115144291
(2R)-2-(naphthalen-1-ylcarbamoylamino)butanedioic acid
CID 40606625
2-[(1-hydroxynaphthalene-2-carbonyl)amino]butanoic acid
CID 43469598
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid
CID 78910261
(2R)-4-amino-2-[(2-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 2302928
2-(3-aminonaphthalen-1-yl)butanoic acid
CID 67115585
4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid
CID 24702715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid (CID 22866684) is (2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid is Nc1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c2ccccc2c1.
What is the InChIKey of (2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid?
The InChIKey is XNSSYLOOMONVPL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14N2O5/c16-9-5-8-3-1-2-4-10(8)11(6-9)14(20)17-12(15(21)22)7-13(18)19/h1-6,12H,7,16H2,(H,17,20)(H,18,19)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid?
(2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid has a molecular weight of 302.29 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-aminonaphthalene-1-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 22866684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).