(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C11H21NO4 — CID 170324180

IUPAC(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@H](C(=O)O)[C@@H](C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(8(2)9(13)14)6-12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
InChIKeyUSHHELZYVVTJHZ-YUMQZZPRSA-N
MW231.29 g/mol
LogP1.87
Rot. Bonds4

About (2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 170324180) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID170324180
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESC[C@H](C(=O)O)[C@@H](C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-7(8(2)9(13)14)6-12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1
InChIKeyUSHHELZYVVTJHZ-YUMQZZPRSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170380400
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158437158
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanedioic acid
CID 119053739
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
tert-butyl N-[(2R)-3-hydroxy-2,3-dimethylbutyl]carbamate
CID 87400882
tert-butyl N-[(2R)-2-amino-3-methylpentyl]carbamate
CID 87428615
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 174463288
tert-butyl N-[(3R)-4-hydroxy-3-(methoxycarbonylamino)-2-methylbutyl]carbamate
CID 163638463

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 170324180) is (2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is C[C@H](C(=O)O)[C@@H](C)CNC(=O)OC(C)(C)C.
What is the InChIKey of (2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is USHHELZYVVTJHZ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(8(2)9(13)14)6-12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1.
What are the key properties of (2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 170324180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).