2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid

C13H17NO5 — CID 19604478

IUPAC2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid
SMILESCCOC(=O)NC(O)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-2-19-12(17)14-13(18,11(15)16)9-8-10-6-4-3-5-7-10/h3-7,18H,2,8-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyASKIVPZZRRPXCJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.14
Rot. Bonds6

About 2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid

2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid (PubChem CID 19604478) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid
PubChem CID19604478
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid
SMILESCCOC(=O)NC(O)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-2-19-12(17)14-13(18,11(15)16)9-8-10-6-4-3-5-7-10/h3-7,18H,2,8-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyASKIVPZZRRPXCJ-UHFFFAOYSA-N
XLogP1.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735094
(2R)-2-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 54087673
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl (3R)-3-hydroxy-3-methyl-5-phenylpentanoate
CID 155931906
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
ethyl N-[[4-[1-hydroxy-1-(methylamino)-3-phenylpropyl]phenyl]methyl]carbamate
CID 150783434
ethyl 2-cyano-2-hydroxy-4-phenylbutanoate
CID 139254749
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
benzene;ethyl N-benzylcarbamate
CID 67715166
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of 2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid (CID 19604478) is 2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for 2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for 2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid is CCOC(=O)NC(O)(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is ASKIVPZZRRPXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-2-19-12(17)14-13(18,11(15)16)9-8-10-6-4-3-5-7-10/h3-7,18H,2,8-9H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid?
2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxycarbonylamino)-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 19604478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).