(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate

C20H26N2O4 — CID 7591531

IUPAC(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
SMILESCC(C)OCCC[NH2+][C@H](CC(=O)Nc1cccc2ccccc12)C(=O)[O-]
InChIInChI=1S/C20H26N2O4/c1-14(2)26-12-6-11-21-18(20(24)25)13-19(23)22-17-10-5-8-15-7-3-4-9-16(15)17/h3-5,7-10,14,18,21H,6,11-13H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1
InChIKeyMVQILMTYYDDASP-GOSISDBHSA-N
MW358.44 g/mol
LogP0.67
Rot. Bonds10

About (2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate

(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate (PubChem CID 7591531) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate.

Molecular Properties

Compound Name(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
PubChem CID7591531
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
SMILESCC(C)OCCC[NH2+][C@H](CC(=O)Nc1cccc2ccccc12)C(=O)[O-]
InChIInChI=1S/C20H26N2O4/c1-14(2)26-12-6-11-21-18(20(24)25)13-19(23)22-17-10-5-8-15-7-3-4-9-16(15)17/h3-5,7-10,14,18,21H,6,11-13H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1
InChIKeyMVQILMTYYDDASP-GOSISDBHSA-N
XLogP0.67
TPSA95.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7591726
(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 7591522
(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422244
(2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 7591511
(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(2,3-dichloroanilino)-4-oxobutanoate
CID 7591810
(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592128
(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422090
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
3-(4-methylphenyl)-N-naphthalen-1-yl-3-(4-propan-2-yloxyphenyl)propanamide
CID 3260933

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate?
The IUPAC name of (2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate (CID 7591531) is (2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate.
What is the SMILES notation for (2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate?
The canonical SMILES for (2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate is CC(C)OCCC[NH2+][C@H](CC(=O)Nc1cccc2ccccc12)C(=O)[O-].
What is the InChIKey of (2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate?
The InChIKey is MVQILMTYYDDASP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14(2)26-12-6-11-21-18(20(24)25)13-19(23)22-17-10-5-8-15-7-3-4-9-16(15)17/h3-5,7-10,14,18,21H,6,11-13H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate?
(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate has a molecular weight of 358.44 g/mol, XLogP of 0.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate is sourced from PubChem (CID 7591531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).