(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid

C14H26N2O6 — CID 11782117

IUPAC(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O6/c1-8(2)10(12(19)20)16(6)11(18)9(7-17)15-13(21)22-14(3,4)5/h8-10,17H,7H2,1-6H3,(H,15,21)(H,19,20)/t9-,10-/m0/s1
InChIKeyJRZAYJGBVFCDBG-UWVGGRQHSA-N
MW318.37 g/mol
LogP0.44
Rot. Bonds6

About (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid (PubChem CID 11782117) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid
PubChem CID11782117
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Name(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O6/c1-8(2)10(12(19)20)16(6)11(18)9(7-17)15-13(21)22-14(3,4)5/h8-10,17H,7H2,1-6H3,(H,15,21)(H,19,20)/t9-,10-/m0/s1
InChIKeyJRZAYJGBVFCDBG-UWVGGRQHSA-N
XLogP0.44
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 14824170
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032423
2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]propanoic acid
CID 135322442
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2S,7S)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-ynedioic acid
CID 10692349
tert-butyl N-[(2R)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate
CID 87558504
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 13066457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid (CID 11782117) is (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is JRZAYJGBVFCDBG-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H26N2O6/c1-8(2)10(12(19)20)16(6)11(18)9(7-17)15-13(21)22-14(3,4)5/h8-10,17H,7H2,1-6H3,(H,15,21)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 318.37 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11782117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).