(2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

C17H24F2N2O4 — CID 122099933

IUPAC(2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NCC(=O)N(C)Cc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C17H24F2N2O4/c1-4-11(2)15(16(23)24)20-9-14(22)21(3)10-12-5-7-13(8-6-12)25-17(18)19/h5-8,11,15,17,20H,4,9-10H2,1-3H3,(H,23,24)/t11-,15?/m0/s1
InChIKeyLNMIOQZOLABGMV-VPHXOMNUSA-N
MW358.39 g/mol
LogP2.34
Rot. Bonds10

About (2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122099933) has the molecular formula C17H24F2N2O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122099933
Molecular FormulaC17H24F2N2O4
Molecular Weight358.39 g/mol
Exact Mass358.17
IUPAC Name(2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)C(NCC(=O)N(C)Cc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C17H24F2N2O4/c1-4-11(2)15(16(23)24)20-9-14(22)21(3)10-12-5-7-13(8-6-12)25-17(18)19/h5-8,11,15,17,20H,4,9-10H2,1-3H3,(H,23,24)/t11-,15?/m0/s1
InChIKeyLNMIOQZOLABGMV-VPHXOMNUSA-N
XLogP2.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-(butan-2-ylamino)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 60646782
2-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]-3-methylpentanoic acid
CID 119211861
(2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099897
2-(cyclopropylmethylamino)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
CID 119681823
3-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylpropanamide
CID 43470699
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(ethylamino)-N-methylpropanamide
CID 62834915
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methoxy-N-methylpropanamide
CID 115587549
3-[4-(difluoromethoxy)phenyl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 78848081
2-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 62855560
4-chloro-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylbutanamide
CID 55206157
N-[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]-2-fluorobenzamide
CID 24546968
N-[(4-bromophenyl)methyl]-2-[4-(difluoromethoxy)phenyl]-N-methylacetamide
CID 78807837

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122099933) is (2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)C(NCC(=O)N(C)Cc1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is LNMIOQZOLABGMV-VPHXOMNUSA-N. The full InChI is InChI=1S/C17H24F2N2O4/c1-4-11(2)15(16(23)24)20-9-14(22)21(3)10-12-5-7-13(8-6-12)25-17(18)19/h5-8,11,15,17,20H,4,9-10H2,1-3H3,(H,23,24)/t11-,15?/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 358.39 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122099933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).