(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid

C14H18N2O4 — CID 107824796

IUPAC(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid
SMILESNc1ccc(C2(C(=O)N[C@@H](CCO)C(=O)O)CC2)cc1
InChIInChI=1S/C14H18N2O4/c15-10-3-1-9(2-4-10)14(6-7-14)13(20)16-11(5-8-17)12(18)19/h1-4,11,17H,5-8,15H2,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyJZRHOWAKGZDIMY-NSHDSACASA-N
MW278.31 g/mol
LogP0.25
Rot. Bonds6

About (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid

(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid (PubChem CID 107824796) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid
PubChem CID107824796
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid
SMILESNc1ccc(C2(C(=O)N[C@@H](CCO)C(=O)O)CC2)cc1
InChIInChI=1S/C14H18N2O4/c15-10-3-1-9(2-4-10)14(6-7-14)13(20)16-11(5-8-17)12(18)19/h1-4,11,17H,5-8,15H2,(H,16,20)(H,18,19)/t11-/m0/s1
InChIKeyJZRHOWAKGZDIMY-NSHDSACASA-N
XLogP0.25
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.25
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)-4-hydroxy-2-[(1-phenylcyclopropanecarbonyl)amino]butanoic acid
CID 107822179
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid
CID 115913511
(2S)-4-hydroxy-2-[(1-phenylcyclobutanecarbonyl)amino]butanoic acid
CID 107822481
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]pent-4-ynoic acid
CID 115913879
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 103930588
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107825228
(2R)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-hydroxypropanoic acid
CID 80751083
(2R)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-3-methylbutanoic acid
CID 103930596
2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 43630613
(2R)-4-amino-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-4-oxobutanoic acid
CID 107821490
(2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 61152848
(2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104906047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid (CID 107824796) is (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid is Nc1ccc(C2(C(=O)N[C@@H](CCO)C(=O)O)CC2)cc1.
What is the InChIKey of (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid?
The InChIKey is JZRHOWAKGZDIMY-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O4/c15-10-3-1-9(2-4-10)14(6-7-14)13(20)16-11(5-8-17)12(18)19/h1-4,11,17H,5-8,15H2,(H,16,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107824796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).