[1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid

C24H30N2O4 — CID 70248343

IUPAC[1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid
SMILESC=CCCCCN(C)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)O
InChIInChI=1S/C24H30N2O4/c1-3-4-5-9-16-26(2)23(27)22(25-24(28)29)17-19-12-14-21(15-13-19)30-18-20-10-7-6-8-11-20/h3,6-8,10-15,22,25H,1,4-5,9,16-18H2,2H3,(H,28,29)
InChIKeyGURDHJJUDXQDRV-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.26
Rot. Bonds12

About [1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid

[1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid (PubChem CID 70248343) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid
PubChem CID70248343
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid
SMILESC=CCCCCN(C)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)O
InChIInChI=1S/C24H30N2O4/c1-3-4-5-9-16-26(2)23(27)22(25-24(28)29)17-19-12-14-21(15-13-19)30-18-20-10-7-6-8-11-20/h3,6-8,10-15,22,25H,1,4-5,9,16-18H2,2H3,(H,28,29)
InChIKeyGURDHJJUDXQDRV-UHFFFAOYSA-N
XLogP4.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-hept-6-enyl-N-methyl-3-phenylpropanamide;hydrochloride
CID 119328123
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
[1-amino-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamic acid
CID 90134477
3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid
CID 70244620
tert-butyl N-[(2S)-1-[methyl(naphthalen-1-ylmethyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 22876892
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997

Frequently Asked Questions

What is the IUPAC name of [1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid?
The IUPAC name of [1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid (CID 70248343) is [1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid.
What is the SMILES notation for [1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid?
The canonical SMILES for [1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid is C=CCCCCN(C)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)O.
What is the InChIKey of [1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid?
The InChIKey is GURDHJJUDXQDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-3-4-5-9-16-26(2)23(27)22(25-24(28)29)17-19-12-14-21(15-13-19)30-18-20-10-7-6-8-11-20/h3,6-8,10-15,22,25H,1,4-5,9,16-18H2,2H3,(H,28,29).
What are the key properties of [1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid?
[1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid has a molecular weight of 410.51 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[hex-5-enyl(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid is sourced from PubChem (CID 70248343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).