(3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid

C17H31NO6 — CID 53234592

IUPAC(3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
SMILESCC[C@@H](C)[C@@H](C)[C@H](CNC(=O)O[C@@H](OC(C)=O)C(C)C)CC(=O)O
InChIInChI=1S/C17H31NO6/c1-7-11(4)12(5)14(8-15(20)21)9-18-17(22)24-16(10(2)3)23-13(6)19/h10-12,14,16H,7-9H2,1-6H3,(H,18,22)(H,20,21)/t11-,12-,14+,16-/m1/s1
InChIKeyVODRCHKZYGPBTA-UNIGVISCSA-N
MW345.44 g/mol
LogP3.03
Rot. Bonds10

About (3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid

(3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid (PubChem CID 53234592) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid.

Molecular Properties

Compound Name(3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
PubChem CID53234592
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name(3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
SMILESCC[C@@H](C)[C@@H](C)[C@H](CNC(=O)O[C@@H](OC(C)=O)C(C)C)CC(=O)O
InChIInChI=1S/C17H31NO6/c1-7-11(4)12(5)14(8-15(20)21)9-18-17(22)24-16(10(2)3)23-13(6)19/h10-12,14,16H,7-9H2,1-6H3,(H,18,22)(H,20,21)/t11-,12-,14+,16-/m1/s1
InChIKeyVODRCHKZYGPBTA-UNIGVISCSA-N
XLogP3.03
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid with MolForge

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Related Compounds

(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234512
(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid
CID 87295298
(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid
CID 87295318
3-(acetamidomethyl)-4,5-dimethylnonanoic acid
CID 11230636
3-[(propan-2-yloxycarbonylamino)methyl]pentanoic acid
CID 81066315
3-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-4,5-dimethylnonanoic acid
CID 87609243
3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethyloctanoic acid
CID 87609462
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 67171883
(3R,4R)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]-4,5-dimethylhexanoic acid
CID 87610111
3-[(2-aminopropanoylamino)methyl]-4,5-dimethylhexanoic acid
CID 86038590
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid
CID 67171014
3-acetyloxypentanoic acid
CID 22152680

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid?
The IUPAC name of (3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid (CID 53234592) is (3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid.
What is the SMILES notation for (3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid?
The canonical SMILES for (3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid is CC[C@@H](C)[C@@H](C)[C@H](CNC(=O)O[C@@H](OC(C)=O)C(C)C)CC(=O)O.
What is the InChIKey of (3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid?
The InChIKey is VODRCHKZYGPBTA-UNIGVISCSA-N. The full InChI is InChI=1S/C17H31NO6/c1-7-11(4)12(5)14(8-15(20)21)9-18-17(22)24-16(10(2)3)23-13(6)19/h10-12,14,16H,7-9H2,1-6H3,(H,18,22)(H,20,21)/t11-,12-,14+,16-/m1/s1.
What are the key properties of (3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid?
(3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid is sourced from PubChem (CID 53234592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).