(2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

C14H17FN2O5 — CID 167729604

IUPAC(2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCNC(=O)[C@H](F)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H17FN2O5/c1-16-12(18)10(15)7-11(13(19)20)17-14(21)22-8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t10-,11+/m1/s1
InChIKeyILEOBTNKPBXAGB-MNOVXSKESA-N
MW312.30 g/mol
LogP0.84
Rot. Bonds7

About (2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 167729604) has the molecular formula C14H17FN2O5 and a molecular weight of 312.30 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID167729604
Molecular FormulaC14H17FN2O5
Molecular Weight312.30 g/mol
Exact Mass312.11
IUPAC Name(2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCNC(=O)[C@H](F)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C14H17FN2O5/c1-16-12(18)10(15)7-11(13(19)20)17-14(21)22-8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t10-,11+/m1/s1
InChIKeyILEOBTNKPBXAGB-MNOVXSKESA-N
XLogP0.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
(2S)-4-ethyl-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 68714310
2-(methylaminomethyl)-4-(phenylmethoxycarbonylamino)pentanedioic acid
CID 174501660
benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 10840040
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 167729604) is (2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is CNC(=O)[C@H](F)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is ILEOBTNKPBXAGB-MNOVXSKESA-N. The full InChI is InChI=1S/C14H17FN2O5/c1-16-12(18)10(15)7-11(13(19)20)17-14(21)22-8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,16,18)(H,17,21)(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 312.30 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-5-(methylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 167729604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).