(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid

C15H28N2O5 — CID 46900799

IUPAC(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C15H28N2O5/c1-8(2)10(12(18)19)16-14(21)17-11(9(3)4)13(20)22-15(5,6)7/h8-11H,1-7H3,(H,18,19)(H2,16,17,21)/t10-,11-/m0/s1
InChIKeyXVBMNKOFZSGBKV-QWRGUYRKSA-N
MW316.40 g/mol
LogP1.76
Rot. Bonds6

About (2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid

(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid (PubChem CID 46900799) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
PubChem CID46900799
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Name(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(=O)O
InChIInChI=1S/C15H28N2O5/c1-8(2)10(12(18)19)16-14(21)17-11(9(3)4)13(20)22-15(5,6)7/h8-11H,1-7H3,(H,18,19)(H2,16,17,21)/t10-,11-/m0/s1
InChIKeyXVBMNKOFZSGBKV-QWRGUYRKSA-N
XLogP1.76
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
tert-butyl (2R)-2-(tert-butylcarbamoylamino)-3-methylbutanoate
CID 113331477
tert-butyl 3-methyl-2-[(3-methyl-1-oxobutan-2-yl)carbamoylamino]butanoate
CID 143356451
2-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]but-2-enoic acid
CID 173252164
3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]butanoic acid
CID 108864378
tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
CID 113331474
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652
tert-butyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate;hydrochloride
CID 131713272
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid (CID 46900799) is (2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid is CC(C)[C@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is XVBMNKOFZSGBKV-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-8(2)10(12(18)19)16-14(21)17-11(9(3)4)13(20)22-15(5,6)7/h8-11H,1-7H3,(H,18,19)(H2,16,17,21)/t10-,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 316.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 46900799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).