(3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid

C14H18N2O4 — CID 174520946

IUPAC(3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid
SMILES[H]/N=C(\C(=O)O)[C@H](CC)C(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C14H18N2O4/c1-2-10(12(15)14(19)20)13(18)16-11(8-17)9-6-4-3-5-7-9/h3-7,10-11,15,17H,2,8H2,1H3,(H,16,18)(H,19,20)/b15-12-/t10-,11-/m0/s1
InChIKeyZRHUCDMYFOCVLM-GTNCLJFYSA-N
MW278.31 g/mol
LogP0.97
Rot. Bonds7

About (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid

(3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid (PubChem CID 174520946) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid
PubChem CID174520946
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid
SMILES[H]/N=C(\C(=O)O)[C@H](CC)C(=O)N[C@@H](CO)c1ccccc1
InChIInChI=1S/C14H18N2O4/c1-2-10(12(15)14(19)20)13(18)16-11(8-17)9-6-4-3-5-7-9/h3-7,10-11,15,17H,2,8H2,1H3,(H,16,18)(H,19,20)/b15-12-/t10-,11-/m0/s1
InChIKeyZRHUCDMYFOCVLM-GTNCLJFYSA-N
XLogP0.97
TPSA110.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-carbamimidoyl-N-[(1R)-1-phenylpropyl]butanamide
CID 165438324
2-imino-3-phenylpentanoic acid
CID 174622056
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methylpentanamide
CID 113258887
(2S)-2-hydroxy-N-(2-hydroxy-1-phenylethyl)-2-phenylacetamide
CID 75483745
(2S)-2-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-2-phenylacetamide
CID 97340411
2-amino-N-(2-hydroxy-1-phenylethyl)hexanamide
CID 63183660
2-ethoxy-N-(2-hydroxy-1-phenylethyl)propanamide
CID 139898378
2-amino-N-(2-hydroxy-1-phenylethyl)-2-phenylacetamide
CID 63183868
2-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2-phenylacetamide
CID 107862713
2-amino-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbutanamide
CID 114010258
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid?
The IUPAC name of (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid (CID 174520946) is (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid.
What is the SMILES notation for (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid?
The canonical SMILES for (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid is [H]/N=C(\C(=O)O)[C@H](CC)C(=O)N[C@@H](CO)c1ccccc1.
What is the InChIKey of (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid?
The InChIKey is ZRHUCDMYFOCVLM-GTNCLJFYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-10(12(15)14(19)20)13(18)16-11(8-17)9-6-4-3-5-7-9/h3-7,10-11,15,17H,2,8H2,1H3,(H,16,18)(H,19,20)/b15-12-/t10-,11-/m0/s1.
What are the key properties of (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid?
(3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R)-2-hydroxy-1-phenylethyl]carbamoyl]-2-iminopentanoic acid is sourced from PubChem (CID 174520946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).