(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid

C14H24N2O5 — CID 107825972

IUPAC(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-21-12(17)8-7-11(13(18)19)15-14(20)16-9-5-3-2-4-6-10-16/h11H,2-10H2,1H3,(H,15,20)(H,18,19)/t11-/m0/s1
InChIKeyQOFDPRCFWZYYTC-NSHDSACASA-N
MW300.36 g/mol
LogP1.37
Rot. Bonds5

About (2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid

(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 107825972) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID107825972
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NC(=O)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-21-12(17)8-7-11(13(18)19)15-14(20)16-9-5-3-2-4-6-10-16/h11H,2-10H2,1H3,(H,15,20)(H,18,19)/t11-/m0/s1
InChIKeyQOFDPRCFWZYYTC-NSHDSACASA-N
XLogP1.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825523
5-methoxy-2-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 82787410
2-(azepane-1-carbonylamino)-5-methoxypentanoic acid
CID 81076676
(2R)-2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107826001
2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
CID 81077084
(2S)-5-methoxy-2-[(3-methylpyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107826487
(2R)-5-methoxy-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]-5-oxopentanoic acid
CID 107827626
(2R)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107828378
(2R)-5-methoxy-5-oxo-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107828143
(2R)-5-methoxy-5-oxo-2-(piperidin-1-ylcarbamoylamino)pentanoic acid
CID 107828714
(2R)-5-methoxy-2-[(3-methoxypyrrolidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107829496
(2S)-5-methoxy-2-[(2-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825515

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid (CID 107825972) is (2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NC(=O)N1CCCCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is QOFDPRCFWZYYTC-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O5/c1-21-12(17)8-7-11(13(18)19)15-14(20)16-9-5-3-2-4-6-10-16/h11H,2-10H2,1H3,(H,15,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid?
(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 107825972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).