(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

C14H18FNO4 — CID 129068001

IUPAC(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(CF)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-10(8-15)7-12(13(17)18)16-14(19)20-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,19)(H,17,18)/t10?,12-/m0/s1
InChIKeyCDKQZIDQXIXKNP-KFJBMODSSA-N
MW283.30 g/mol
LogP2.36
Rot. Bonds7

About (2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 129068001) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is (2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID129068001
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(CF)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-10(8-15)7-12(13(17)18)16-14(19)20-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,19)(H,17,18)/t10?,12-/m0/s1
InChIKeyCDKQZIDQXIXKNP-KFJBMODSSA-N
XLogP2.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
(2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 167729604
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid
CID 174501660
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-4-methyl-2-[[4-(2-phenylacetyl)phenyl]methoxycarbonylamino]pentanoic acid
CID 101146747
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655

Frequently Asked Questions

What is the IUPAC name of (2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 129068001) is (2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is CC(CF)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is CDKQZIDQXIXKNP-KFJBMODSSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-10(8-15)7-12(13(17)18)16-14(19)20-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,19)(H,17,18)/t10?,12-/m0/s1.
What are the key properties of (2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 283.30 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 129068001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).