(2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

C15H20F2N2O3 — CID 122100152

IUPAC(2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NCC(=O)NCc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C15H20F2N2O3/c1-3-9(2)14(15(21)22)19-8-13(20)18-7-10-4-11(16)6-12(17)5-10/h4-6,9,14,19H,3,7-8H2,1-2H3,(H,18,20)(H,21,22)/t9-,14?/m0/s1
InChIKeyRVDCWONSQLMVRU-CUVJYRNJSA-N
MW314.33 g/mol
LogP1.67
Rot. Bonds8

About (2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122100152) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122100152
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name(2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NCC(=O)NCc1cc(F)cc(F)c1)C(=O)O
InChIInChI=1S/C15H20F2N2O3/c1-3-9(2)14(15(21)22)19-8-13(20)18-7-10-4-11(16)6-12(17)5-10/h4-6,9,14,19H,3,7-8H2,1-2H3,(H,18,20)(H,21,22)/t9-,14?/m0/s1
InChIKeyRVDCWONSQLMVRU-CUVJYRNJSA-N
XLogP1.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 122072906
N-[(3,5-difluorophenyl)methyl]-2-[1-(4-ethylphenyl)ethylamino]acetamide
CID 112840376
2-[1-(4-chlorophenyl)propylamino]-N-[(3,5-difluorophenyl)methyl]acetamide
CID 112841221
(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
(2S,3S)-3-methyl-2-[[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]amino]pentanoic acid
CID 122100003
N-[(3,5-difluorophenyl)methyl]-2-methylpropanamide
CID 58862460
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
(2S)-3-methyl-2-[(2,4,6-trifluorobenzoyl)amino]pentanoic acid
CID 65101335
(2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100183
(2S,3S)-2-[[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100333
(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099863
(2S,3S)-3-methyl-2-[[2-oxo-2-(2,4,5-trichloroanilino)ethyl]amino]pentanoic acid
CID 122099830

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122100152) is (2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)C(NCC(=O)NCc1cc(F)cc(F)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is RVDCWONSQLMVRU-CUVJYRNJSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-3-9(2)14(15(21)22)19-8-13(20)18-7-10-4-11(16)6-12(17)5-10/h4-6,9,14,19H,3,7-8H2,1-2H3,(H,18,20)(H,21,22)/t9-,14?/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 314.33 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122100152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).