[5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid

C18H22N2O3 — CID 87552764

IUPAC[5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid
SMILESC[C@H](NCCCC(C=O)NC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C18H22N2O3/c1-13(19-11-5-8-15(12-21)20-18(22)23)16-10-4-7-14-6-2-3-9-17(14)16/h2-4,6-7,9-10,12-13,15,19-20H,5,8,11H2,1H3,(H,22,23)/t13-,15?/m0/s1
InChIKeyIITHZBHYWNSTJP-CFMCSPIPSA-N
MW314.39 g/mol
LogP3.11
Rot. Bonds8

About [5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid

[5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid (PubChem CID 87552764) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is [5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid
PubChem CID87552764
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name[5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid
SMILESC[C@H](NCCCC(C=O)NC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C18H22N2O3/c1-13(19-11-5-8-15(12-21)20-18(22)23)16-10-4-7-14-6-2-3-9-17(14)16/h2-4,6-7,9-10,12-13,15,19-20H,5,8,11H2,1H3,(H,22,23)/t13-,15?/m0/s1
InChIKeyIITHZBHYWNSTJP-CFMCSPIPSA-N
XLogP3.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(1-naphthalen-1-ylethylamino)pentan-1-ol
CID 103905431
3-[[(1S)-1-naphthalen-1-ylethyl]amino]propan-1-ol
CID 28714573
N-[(1R)-1-naphthalen-1-ylethyl]formamide
CID 87180924
3-chloro-N-(1-naphthalen-1-ylethyl)propan-1-amine
CID 175208166
N-(1-naphthalen-1-ylethyl)-3-phenylpropan-1-amine;hydrochloride
CID 175678820
2-ethyl-3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]benzoic acid
CID 67287923
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
4-[1-(1-hydroxynaphthalen-2-yl)ethylamino]butanoic acid
CID 60782934
N-(1-naphthalen-1-ylethyl)but-3-en-1-amine
CID 115899601
3-[[(1R)-1-naphthalen-1-ylethyl]amino]but-2-enoic acid
CID 70562047
N'-methyl-N-(1-naphthalen-1-ylethyl)-N'-propan-2-ylpropane-1,3-diamine
CID 103729405
N',N'-diethyl-N-(1-naphthalen-1-ylethyl)propane-1,3-diamine
CID 43102399

Frequently Asked Questions

What is the IUPAC name of [5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid (CID 87552764) is [5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid is C[C@H](NCCCC(C=O)NC(=O)O)c1cccc2ccccc12.
What is the InChIKey of [5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid?
The InChIKey is IITHZBHYWNSTJP-CFMCSPIPSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13(19-11-5-8-15(12-21)20-18(22)23)16-10-4-7-14-6-2-3-9-17(14)16/h2-4,6-7,9-10,12-13,15,19-20H,5,8,11H2,1H3,(H,22,23)/t13-,15?/m0/s1.
What are the key properties of [5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid?
[5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid has a molecular weight of 314.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(1S)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 87552764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).