(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid

C12H23NO4 — CID 170277244

IUPAC(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid
SMILESCCCN(C[C@H](C)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-7-13(8-9(2)10(14)15)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3,(H,14,15)/t9-/m0/s1
InChIKeyMTXAYMRHVFWCHO-VIFPVBQESA-N
MW245.32 g/mol
LogP2.35
Rot. Bonds5

About (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid

(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid (PubChem CID 170277244) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid
PubChem CID170277244
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid
SMILESCCCN(C[C@H](C)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-6-7-13(8-9(2)10(14)15)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3,(H,14,15)/t9-/m0/s1
InChIKeyMTXAYMRHVFWCHO-VIFPVBQESA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate
CID 156850157
tert-butyl N-(2-phosphanylethyl)-N-propylcarbamate
CID 145297430
tert-butyl N-(2-hydroxy-3-phenylpropyl)-N-propylcarbamate
CID 142297238
tert-butyl N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)carbamate
CID 65142781
tert-butyl N-(4-chloro-2-methyl-3-oxobutyl)-N-ethylcarbamate
CID 104701266
tert-butyl N,N-bis(2-hydroxypentyl)carbamate
CID 165352440
tert-butyl N-ethyl-N-(2-methylbutyl)carbamate
CID 79470192
tert-butyl N-(2-aminoethyl)-N-[(2S)-2-hydroxypropyl]carbamate
CID 97184684
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-ethyl-N-(2-fluoropropyl)carbamate
CID 123629374
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345
tert-butyl N-[2-(ethylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257153

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid (CID 170277244) is (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid is CCCN(C[C@H](C)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid?
The InChIKey is MTXAYMRHVFWCHO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-7-13(8-9(2)10(14)15)11(16)17-12(3,4)5/h9H,6-8H2,1-5H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid?
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]propanoic acid is sourced from PubChem (CID 170277244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).