(2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid

C15H20F2N2O4 — CID 122099897

IUPAC(2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C15H20F2N2O4/c1-3-9(2)13(14(21)22)18-8-12(20)19-10-4-6-11(7-5-10)23-15(16)17/h4-7,9,13,15,18H,3,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,13-/m0/s1
InChIKeyIJZNYDLWONHDID-ZANVPECISA-N
MW330.33 g/mol
LogP2.32
Rot. Bonds9

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

(2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid (PubChem CID 122099897) has the molecular formula C15H20F2N2O4 and a molecular weight of 330.33 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid
PubChem CID122099897
Molecular FormulaC15H20F2N2O4
Molecular Weight330.33 g/mol
Exact Mass330.14
IUPAC Name(2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NCC(=O)Nc1ccc(OC(F)F)cc1)C(=O)O
InChIInChI=1S/C15H20F2N2O4/c1-3-9(2)13(14(21)22)18-8-12(20)19-10-4-6-11(7-5-10)23-15(16)17/h4-7,9,13,15,18H,3,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,13-/m0/s1
InChIKeyIJZNYDLWONHDID-ZANVPECISA-N
XLogP2.32
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099951
2-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]-3-methylpentanoic acid
CID 119211861
(2S,3S)-2-[[2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099933
(2S,3S)-2-[[2-(3,5-dimethoxyanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099863
2-[4-(difluoromethoxy)phenyl]-N-(4-methylphenyl)acetamide
CID 33142215
(2S,3S)-N-[4-(difluoromethoxy)phenyl]-3-methyl-2-phenylpentanamide
CID 8502612
(2S,3S)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099769
3-[4-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541324
(2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]amino]propanoic acid
CID 83193372
N-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119676558
N-(4-acetamidophenyl)-2-[4-(difluoromethoxy)phenyl]acetamide
CID 35049094
3-methyl-2-[[2-oxo-2-(4-propylanilino)ethyl]amino]butanoic acid
CID 43468513

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid (CID 122099897) is (2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NCC(=O)Nc1ccc(OC(F)F)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid?
The InChIKey is IJZNYDLWONHDID-ZANVPECISA-N. The full InChI is InChI=1S/C15H20F2N2O4/c1-3-9(2)13(14(21)22)18-8-12(20)19-10-4-6-11(7-5-10)23-15(16)17/h4-7,9,13,15,18H,3,8H2,1-2H3,(H,19,20)(H,21,22)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid has a molecular weight of 330.33 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 122099897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).