(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C10H17F2NO4 — CID 54117720

IUPAC(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(F)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17F2NO4/c1-9(2,3)17-8(16)13-6(7(14)15)5-10(4,11)12/h6H,5H2,1-4H3,(H,13,16)(H,14,15)/t6-/m0/s1
InChIKeyNLNAXEQQJLNSSA-LURJTMIESA-N
MW253.24 g/mol
LogP2.01
Rot. Bonds4

About (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 54117720) has the molecular formula C10H17F2NO4 and a molecular weight of 253.24 g/mol. Its IUPAC name is (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID54117720
Molecular FormulaC10H17F2NO4
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Name(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(F)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17F2NO4/c1-9(2,3)17-8(16)13-6(7(14)15)5-10(4,11)12/h6H,5H2,1-4H3,(H,13,16)(H,14,15)/t6-/m0/s1
InChIKeyNLNAXEQQJLNSSA-LURJTMIESA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 25417945
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropanoic acid
CID 163826503
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457
3-fluorosulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139806912
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 54117720) is (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(F)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is NLNAXEQQJLNSSA-LURJTMIESA-N. The full InChI is InChI=1S/C10H17F2NO4/c1-9(2,3)17-8(16)13-6(7(14)15)5-10(4,11)12/h6H,5H2,1-4H3,(H,13,16)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 253.24 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 54117720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).