(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid

C14H19NO5 — CID 129369915

IUPAC(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCOCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-2-19-9-8-12(13(16)17)15-14(18)20-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyJDQKXYKCKXFBLD-LBPRGKRZSA-N
MW281.31 g/mol
LogP1.79
Rot. Bonds8

About (2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid

(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 129369915) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID129369915
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCOCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-2-19-9-8-12(13(16)17)15-14(18)20-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKeyJDQKXYKCKXFBLD-LBPRGKRZSA-N
XLogP1.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxyethoxy)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103668903
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 68999448
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310

Frequently Asked Questions

What is the IUPAC name of (2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid (CID 129369915) is (2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid is CCOCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is JDQKXYKCKXFBLD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-19-9-8-12(13(16)17)15-14(18)20-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,15,18)(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid?
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 129369915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).