(2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C14H26N2O6 — CID 87910143

IUPAC(2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)[C@H](N)C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O6/c1-7(2)9(15)12(19)21-8(3)10(11(17)18)16-13(20)22-14(4,5)6/h7-10H,15H2,1-6H3,(H,16,20)(H,17,18)/t8-,9+,10+/m1/s1
InChIKeyGRTGMTINOANONB-UTLUCORTSA-N
MW318.37 g/mol
LogP0.88
Rot. Bonds6

About (2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 87910143) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID87910143
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Name(2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)[C@H](N)C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26N2O6/c1-7(2)9(15)12(19)21-8(3)10(11(17)18)16-13(20)22-14(4,5)6/h7-10H,15H2,1-6H3,(H,16,20)(H,17,18)/t8-,9+,10+/m1/s1
InChIKeyGRTGMTINOANONB-UTLUCORTSA-N
XLogP0.88
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(2S,3S)-4-amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 13488982
(2S)-4-methoxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 86699111
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-sulfopropanoyloxy)butanoic acid
CID 146336297
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
CID 130405478
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
(2S)-5-amino-3,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 102156113
[(2R,3S)-3-amino-4-oxoheptan-2-yl] (2S)-2-aminopropanoate;tert-butyl N-[(2R,3S)-2-hydroxy-4-oxoheptan-3-yl]carbamate;(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-methylpropanoic acid;[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptan-2-yl] 2-methylpropanoate;dihydrochloride
CID 161343916

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 87910143) is (2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)[C@H](N)C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is GRTGMTINOANONB-UTLUCORTSA-N. The full InChI is InChI=1S/C14H26N2O6/c1-7(2)9(15)12(19)21-8(3)10(11(17)18)16-13(20)22-14(4,5)6/h7-10H,15H2,1-6H3,(H,16,20)(H,17,18)/t8-,9+,10+/m1/s1.
What are the key properties of (2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 318.37 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 87910143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).