(2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

C17H24F2N2O3 — CID 122100183

IUPAC(2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)NC(C)Cc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C17H24F2N2O3/c1-4-10(2)16(17(23)24)20-9-15(22)21-11(3)8-12-13(18)6-5-7-14(12)19/h5-7,10-11,16,20H,4,8-9H2,1-3H3,(H,21,22)(H,23,24)/t10-,11?,16-/m0/s1
InChIKeyUKRRDCQFULVBNT-HOVBKMTKSA-N
MW342.39 g/mol
LogP2.10
Rot. Bonds9

About (2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122100183) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122100183
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name(2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)NC(C)Cc1c(F)cccc1F)C(=O)O
InChIInChI=1S/C17H24F2N2O3/c1-4-10(2)16(17(23)24)20-9-15(22)21-11(3)8-12-13(18)6-5-7-14(12)19/h5-7,10-11,16,20H,4,8-9H2,1-3H3,(H,21,22)(H,23,24)/t10-,11?,16-/m0/s1
InChIKeyUKRRDCQFULVBNT-HOVBKMTKSA-N
XLogP2.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

N-[1-(2,6-difluorophenyl)propan-2-yl]-3-(ethylamino)butanamide
CID 62837413
1,3-bis[(2R)-1-(2,6-difluorophenyl)propan-2-yl]urea
CID 95141541
(2S,3S)-2-[2-(2-chloro-6-fluorophenyl)ethylamino]-3-methylpentanoic acid
CID 122100189
(2R)-2-amino-N-[1-(2,6-difluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012346
(2S,3S)-2-[[2-[1-(4-chlorophenyl)propylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100106
N-[1-(2,6-difluorophenyl)propan-2-yl]prop-2-enamide
CID 60932780
2-bromo-N-[1-(2,6-difluorophenyl)propan-2-yl]-2-methylpropanamide
CID 114328026
3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]pentanoic acid
CID 61157730
(2S,3S)-2-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099909
2-(azetidin-3-yl)-N-[1-(2,6-difluorophenyl)propan-2-yl]acetamide
CID 64618985
2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 56815209
(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61131464

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122100183) is (2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)NC(C)Cc1c(F)cccc1F)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is UKRRDCQFULVBNT-HOVBKMTKSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c1-4-10(2)16(17(23)24)20-9-15(22)21-11(3)8-12-13(18)6-5-7-14(12)19/h5-7,10-11,16,20H,4,8-9H2,1-3H3,(H,21,22)(H,23,24)/t10-,11?,16-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 342.39 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[1-(2,6-difluorophenyl)propan-2-ylamino]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122100183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).