(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid

C13H24N2O5 — CID 126628742

IUPAC(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-7(2)9(10(16)14-8(3)11(17)18)15-12(19)20-13(4,5)6/h7-9H,1-6H3,(H,14,16)(H,15,19)(H,17,18)/t8-,9?/m0/s1
InChIKeyFHBCSPANXVQYCP-IENPIDJESA-N
MW288.34 g/mol
LogP1.12
Rot. Bonds5

About (2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid

(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid (PubChem CID 126628742) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
PubChem CID126628742
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-7(2)9(10(16)14-8(3)11(17)18)15-12(19)20-13(4,5)6/h7-9H,1-6H3,(H,14,16)(H,15,19)(H,17,18)/t8-,9?/m0/s1
InChIKeyFHBCSPANXVQYCP-IENPIDJESA-N
XLogP1.12
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
CID 14657712
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696
(2S)-2-[[(2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoyl]amino]propanoic acid
CID 22855171
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanedioic acid
CID 71408215
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 102247378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid (CID 126628742) is (2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid is CC(C)C(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
The InChIKey is FHBCSPANXVQYCP-IENPIDJESA-N. The full InChI is InChI=1S/C13H24N2O5/c1-7(2)9(10(16)14-8(3)11(17)18)15-12(19)20-13(4,5)6/h7-9H,1-6H3,(H,14,16)(H,15,19)(H,17,18)/t8-,9?/m0/s1.
What are the key properties of (2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
(2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 126628742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).