(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

C11H21NO4 — CID 167726918

IUPAC(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCC[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-6-8(7-9(13)14)12(5)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,13,14)/t8-/m0/s1
InChIKeyLWTFASBZQNWUON-QMMMGPOBSA-N
MW231.29 g/mol
LogP2.11
Rot. Bonds4

About (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 167726918) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
PubChem CID167726918
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCC[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO4/c1-6-8(7-9(13)14)12(5)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,13,14)/t8-/m0/s1
InChIKeyLWTFASBZQNWUON-QMMMGPOBSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The IUPAC name of (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 167726918) is (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.
What is the SMILES notation for (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The canonical SMILES for (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is CC[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The InChIKey is LWTFASBZQNWUON-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO4/c1-6-8(7-9(13)14)12(5)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid has a molecular weight of 231.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is sourced from PubChem (CID 167726918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).