(2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid

C13H18N2O5 — CID 107839669

IUPAC(2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid
SMILESO=C(NCCCOc1ccccc1)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H18N2O5/c16-11(12(17)18)9-15-13(19)14-7-4-8-20-10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyHWNFMPDREVNCLR-NSHDSACASA-N
MW282.30 g/mol
LogP0.20
Rot. Bonds8

About (2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid

(2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid (PubChem CID 107839669) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid
PubChem CID107839669
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid
SMILESO=C(NCCCOc1ccccc1)NC[C@H](O)C(=O)O
InChIInChI=1S/C13H18N2O5/c16-11(12(17)18)9-15-13(19)14-7-4-8-20-10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2,(H,17,18)(H2,14,15,19)/t11-/m0/s1
InChIKeyHWNFMPDREVNCLR-NSHDSACASA-N
XLogP0.20
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-diethoxyethyl)-3-(3-phenoxypropyl)urea
CID 108883305
2-hydroxy-3-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82943732
2-hydroxy-3-(phenoxycarbonylamino)propanoic acid
CID 66167293
ethyl N-[2-(3-phenoxypropylcarbamoylamino)ethyl]carbamate
CID 108883312
(2S)-2-hydroxy-3-(4-methoxybutylcarbamoylamino)propanoic acid
CID 107839392
1-(4-phenoxybutyl)-3-phenylurea
CID 19353776
methyl 2-(2-phenoxyethylcarbamoylamino)acetate
CID 108887152
1-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-3-(2-phenoxyethyl)urea
CID 90613676
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
N-(3-amino-2-hydroxy-3-oxopropyl)-4-phenoxybutanamide
CID 107261214
(2R)-3-methyl-2-(2-phenoxyethylcarbamoylamino)butanoic acid
CID 79009824
4-methylsulfanyl-2-(3-phenoxypropylcarbamoylamino)butanoic acid
CID 108883076

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid (CID 107839669) is (2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid is O=C(NCCCOc1ccccc1)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid?
The InChIKey is HWNFMPDREVNCLR-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O5/c16-11(12(17)18)9-15-13(19)14-7-4-8-20-10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2,(H,17,18)(H2,14,15,19)/t11-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid?
(2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid has a molecular weight of 282.30 g/mol, XLogP of 0.20, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(3-phenoxypropylcarbamoylamino)propanoic acid is sourced from PubChem (CID 107839669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).