(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid

C16H29NO6 — CID 87295169

IUPAC(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid
SMILESCC(=O)O[C@@H](C)OC(=O)NCCC[C@@H](CCC(=O)O)CC(C)C
InChIInChI=1S/C16H29NO6/c1-11(2)10-14(7-8-15(19)20)6-5-9-17-16(21)23-13(4)22-12(3)18/h11,13-14H,5-10H2,1-4H3,(H,17,21)(H,19,20)/t13-,14+/m1/s1
InChIKeyHSGHWMTZTBRZGW-KGLIPLIRSA-N
MW331.41 g/mol
LogP2.93
Rot. Bonds11

About (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid

(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid (PubChem CID 87295169) has the molecular formula C16H29NO6 and a molecular weight of 331.41 g/mol. Its IUPAC name is (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid.

Molecular Properties

Compound Name(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid
PubChem CID87295169
Molecular FormulaC16H29NO6
Molecular Weight331.41 g/mol
Exact Mass331.20
IUPAC Name(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid
SMILESCC(=O)O[C@@H](C)OC(=O)NCCC[C@@H](CCC(=O)O)CC(C)C
InChIInChI=1S/C16H29NO6/c1-11(2)10-14(7-8-15(19)20)6-5-9-17-16(21)23-13(4)22-12(3)18/h11,13-14H,5-10H2,1-4H3,(H,17,21)(H,19,20)/t13-,14+/m1/s1
InChIKeyHSGHWMTZTBRZGW-KGLIPLIRSA-N
XLogP2.93
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-8-methylnonanoic acid
CID 87295348
(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid
CID 87295275
(4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid
CID 87295026
3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 87704608
3-(2-methylpropyl)hexanedioic acid
CID 141433845
(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
CID 87295357
4-acetyloxypentanoic acid
CID 14737198
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 87367836
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]heptanedioic acid
CID 177138583
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
6-methyl-4-(methylamino)heptanoic acid
CID 112517667

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid?
The IUPAC name of (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid (CID 87295169) is (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid.
What is the SMILES notation for (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid?
The canonical SMILES for (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid is CC(=O)O[C@@H](C)OC(=O)NCCC[C@@H](CCC(=O)O)CC(C)C.
What is the InChIKey of (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid?
The InChIKey is HSGHWMTZTBRZGW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H29NO6/c1-11(2)10-14(7-8-15(19)20)6-5-9-17-16(21)23-13(4)22-12(3)18/h11,13-14H,5-10H2,1-4H3,(H,17,21)(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid?
(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid is sourced from PubChem (CID 87295169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).