(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid

C17H31NO6 — CID 87295318

IUPAC(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid
SMILESCCC(CC)CC[C@@H](CNC(=O)O[C@H](OC(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C17H31NO6/c1-6-13(7-2)8-9-14(15(20)21)10-18-17(22)24-16(11(3)4)23-12(5)19/h11,13-14,16H,6-10H2,1-5H3,(H,18,22)(H,20,21)/t14-,16-/m0/s1
InChIKeyNFLXXCYXMQVJSZ-HOCLYGCPSA-N
MW345.44 g/mol
LogP3.17
Rot. Bonds11

About (2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid

(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid (PubChem CID 87295318) has the molecular formula C17H31NO6 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid
PubChem CID87295318
Molecular FormulaC17H31NO6
Molecular Weight345.44 g/mol
Exact Mass345.22
IUPAC Name(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid
SMILESCCC(CC)CC[C@@H](CNC(=O)O[C@H](OC(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C17H31NO6/c1-6-13(7-2)8-9-14(15(20)21)10-18-17(22)24-16(11(3)4)23-12(5)19/h11,13-14,16H,6-10H2,1-5H3,(H,18,22)(H,20,21)/t14-,16-/m0/s1
InChIKeyNFLXXCYXMQVJSZ-HOCLYGCPSA-N
XLogP3.17
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.17
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

(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid
CID 87295298
(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
CID 87295357
(3R,4R,5R)-3-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234592
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 67171883
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid
CID 67171014
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
2-[(2-methylpropoxycarbonylamino)methyl]butanoic acid
CID 65223783
3-[(propan-2-yloxycarbonylamino)methyl]pentanoic acid
CID 81066315
(2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid
CID 67170636
(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
CID 87295450
(2R,4R)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid
CID 87295838
(2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid
CID 87294935

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid (CID 87295318) is (2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid is CCC(CC)CC[C@@H](CNC(=O)O[C@H](OC(C)=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid?
The InChIKey is NFLXXCYXMQVJSZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H31NO6/c1-6-13(7-2)8-9-14(15(20)21)10-18-17(22)24-16(11(3)4)23-12(5)19/h11,13-14,16H,6-10H2,1-5H3,(H,18,22)(H,20,21)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid?
(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid is sourced from PubChem (CID 87295318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).