(3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid

C16H29NO6 — CID 87295166

IUPAC(3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
SMILESCCC(=O)O[C@H](OC(=O)N[C@H](CC(=O)O)C[C@H](C)CC)C(C)C
InChIInChI=1S/C16H29NO6/c1-6-11(5)8-12(9-13(18)19)17-16(21)23-15(10(3)4)22-14(20)7-2/h10-12,15H,6-9H2,1-5H3,(H,17,21)(H,18,19)/t11-,12+,15-/m1/s1
InChIKeyGXYYEAGJJTWTEN-TYNCELHUSA-N
MW331.41 g/mol
LogP2.93
Rot. Bonds10

About (3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid

(3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid (PubChem CID 87295166) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is (3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid.

Molecular Properties

Compound Name(3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
PubChem CID87295166
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name(3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
SMILESCCC(=O)O[C@H](OC(=O)N[C@H](CC(=O)O)C[C@H](C)CC)C(C)C
InChIInChI=1S/C16H29NO6/c1-6-11(5)8-12(9-13(18)19)17-16(21)23-15(10(3)4)22-14(20)7-2/h10-12,15H,6-9H2,1-5H3,(H,17,21)(H,18,19)/t11-,12+,15-/m1/s1
InChIKeyGXYYEAGJJTWTEN-TYNCELHUSA-N
XLogP2.93
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid
CID 87296210
(3S,5R)-5-methyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]octanoic acid
CID 87295577
(3S,5R)-3,5-dimethyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid
CID 53233390
3-[(2-arsanylacetyl)amino]-5-methylheptanoic acid
CID 173182030
methane;bis((3R)-3-methylpentanoic acid);(3R)-3-propanoyloxypentanoic acid
CID 158318651
5-methyl-3-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]octanoic acid
CID 87295700
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
3-(acetamidomethyl)-5-methylheptanoic acid
CID 11333384
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
(3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234592
(2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid
CID 67170636
3-(carboxyamino)-5-methylhexanoic acid
CID 174574418

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid?
The IUPAC name of (3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid (CID 87295166) is (3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid.
What is the SMILES notation for (3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid?
The canonical SMILES for (3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid is CCC(=O)O[C@H](OC(=O)N[C@H](CC(=O)O)C[C@H](C)CC)C(C)C.
What is the InChIKey of (3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid?
The InChIKey is GXYYEAGJJTWTEN-TYNCELHUSA-N. The full InChI is InChI=1S/C16H29NO6/c1-6-11(5)8-12(9-13(18)19)17-16(21)23-15(10(3)4)22-14(20)7-2/h10-12,15H,6-9H2,1-5H3,(H,17,21)(H,18,19)/t11-,12+,15-/m1/s1.
What are the key properties of (3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid?
(3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methyl-3-[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]heptanoic acid is sourced from PubChem (CID 87295166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).