(2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid

C15H27NO6 — CID 59912082

IUPAC(2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid
SMILESCC(C)C[C@H](OC(=O)C[C@@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H27NO6/c1-9(2)7-11(13(18)19)21-12(17)8-10(3)16-14(20)22-15(4,5)6/h9-11H,7-8H2,1-6H3,(H,16,20)(H,18,19)/t10-,11+/m1/s1
InChIKeyZFTMNOGDCATERV-MNOVXSKESA-N
MW317.38 g/mol
LogP2.33
Rot. Bonds7

About (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid

(2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid (PubChem CID 59912082) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid
PubChem CID59912082
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name(2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid
SMILESCC(C)C[C@H](OC(=O)C[C@@H](C)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H27NO6/c1-9(2)7-11(13(18)19)21-12(17)8-10(3)16-14(20)22-15(4,5)6/h9-11H,7-8H2,1-6H3,(H,16,20)(H,18,19)/t10-,11+/m1/s1
InChIKeyZFTMNOGDCATERV-MNOVXSKESA-N
XLogP2.33
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid with MolForge

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Related Compounds

propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxypentanoic acid
CID 11089264
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
CID 178200147
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]acetic acid
CID 155368854
tert-butyl N-[4-(4-methylpentan-2-ylamino)butan-2-yl]carbamate
CID 103901742
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2S)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-methylpropoxy)-4-oxobutanoyl]oxypropanoic acid
CID 129183256
tert-butyl N-[4-(2-methylhydrazinyl)-4-oxobutan-2-yl]carbamate
CID 116849757

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid (CID 59912082) is (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid is CC(C)C[C@H](OC(=O)C[C@@H](C)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid?
The InChIKey is ZFTMNOGDCATERV-MNOVXSKESA-N. The full InChI is InChI=1S/C15H27NO6/c1-9(2)7-11(13(18)19)21-12(17)8-10(3)16-14(20)22-15(4,5)6/h9-11H,7-8H2,1-6H3,(H,16,20)(H,18,19)/t10-,11+/m1/s1.
What are the key properties of (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid?
(2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxypentanoic acid is sourced from PubChem (CID 59912082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).