(2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C13H26N2O4 — CID 134562251

IUPAC(2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(N)[C@H](C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-7(2)10(9(14)8(3)11(16)17)15-12(18)19-13(4,5)6/h7-10H,14H2,1-6H3,(H,15,18)(H,16,17)/t8-,9?,10-/m0/s1
InChIKeyHJBSRFHSEAUQIS-SMILAEQMSA-N
MW274.36 g/mol
LogP1.58
Rot. Bonds5

About (2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 134562251) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID134562251
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name(2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(N)[C@H](C)C(=O)O
InChIInChI=1S/C13H26N2O4/c1-7(2)10(9(14)8(3)11(16)17)15-12(18)19-13(4,5)6/h7-10H,14H2,1-6H3,(H,15,18)(H,16,17)/t8-,9?,10-/m0/s1
InChIKeyHJBSRFHSEAUQIS-SMILAEQMSA-N
XLogP1.58
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of (2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 134562251) is (2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(N)[C@H](C)C(=O)O.
What is the InChIKey of (2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is HJBSRFHSEAUQIS-SMILAEQMSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-7(2)10(9(14)8(3)11(16)17)15-12(18)19-13(4,5)6/h7-10H,14H2,1-6H3,(H,15,18)(H,16,17)/t8-,9?,10-/m0/s1.
What are the key properties of (2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
(2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 274.36 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-3-amino-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 134562251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).