(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid

C12H23NO4 — CID 146192524

IUPAC(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
SMILESCCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H23NO4/c1-7-13(9(8(2)3)10(14)15)11(16)17-12(4,5)6/h8-9H,7H2,1-6H3,(H,14,15)/t9-/m0/s1
InChIKeyBJXGOIXJKANFHB-VIFPVBQESA-N
MW245.32 g/mol
LogP2.35
Rot. Bonds4

About (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid

(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid (PubChem CID 146192524) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
PubChem CID146192524
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
SMILESCCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C12H23NO4/c1-7-13(9(8(2)3)10(14)15)11(16)17-12(4,5)6/h8-9H,7H2,1-6H3,(H,14,15)/t9-/m0/s1
InChIKeyBJXGOIXJKANFHB-VIFPVBQESA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
tert-butyl N-ethyl-N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 87174502
tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate
CID 123630138
(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254
(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid
CID 89282889
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 139916687
N-cyclohexylcyclohexanamine;(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoic acid
CID 56777321
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]propanoic acid
CID 11218414
2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methyl-5-oxopentanoic acid
CID 174593335
tert-butyl N-ethyl-N-(2-methyl-1-piperidin-3-ylpropyl)carbamate
CID 50987936
tert-butyl N-ethyl-N-(4-oxo-4-piperazin-1-ylbutan-2-yl)carbamate
CID 50987939
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid (CID 146192524) is (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid is CCN(C(=O)OC(C)(C)C)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid?
The InChIKey is BJXGOIXJKANFHB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO4/c1-7-13(9(8(2)3)10(14)15)11(16)17-12(4,5)6/h8-9H,7H2,1-6H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 146192524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).