(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid

C19H23NO4 — CID 71433211

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid
SMILESC[C@@H](CC(=O)O)N(C(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C19H23NO4/c1-13(12-17(21)22)20(18(23)24-19(2,3)4)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,12H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyJVSGVRHGWWYOAX-ZDUSSCGKSA-N
MW329.40 g/mol
LogP4.44
Rot. Bonds4

About (3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid

(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid (PubChem CID 71433211) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid
PubChem CID71433211
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid
SMILESC[C@@H](CC(=O)O)N(C(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C19H23NO4/c1-13(12-17(21)22)20(18(23)24-19(2,3)4)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,12H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyJVSGVRHGWWYOAX-ZDUSSCGKSA-N
XLogP4.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
1-naphthalen-1-yl-1-(3-propylhexan-2-yl)urea
CID 53431644
3-[carbamoyl-(6-hydroxynaphthalen-1-yl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 67580185
(2R)-2-[2-(aminomethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 121472653
tert-butyl N-(3,3-diphenylpropanoyl)-N-quinolin-8-ylcarbamate
CID 138964998
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
CID 18638332
(3S,4R)-3-amino-5-[(2-methylpropan-2-yl)oxy]-4-naphthalen-1-yl-5-oxopentanoic acid
CID 29416205
tert-butyl N-[benzenesulfonyl(naphthalen-1-yl)methyl]-N-methylcarbamate
CID 68507397
tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
CID 87963994
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
tert-butyl N-[(2S)-4-(naphthalen-1-ylamino)-4-oxobutan-2-yl]carbamate
CID 118899189
(2S)-2-[[(2S)-2-[[(2S)-2-[acetyl(naphthalen-1-yl)amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 70188576

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid (CID 71433211) is (3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid is C[C@@H](CC(=O)O)N(C(=O)OC(C)(C)C)c1cccc2ccccc12.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid?
The InChIKey is JVSGVRHGWWYOAX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23NO4/c1-13(12-17(21)22)20(18(23)24-19(2,3)4)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,12H2,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid?
(3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid has a molecular weight of 329.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxycarbonyl-naphthalen-1-ylamino]butanoic acid is sourced from PubChem (CID 71433211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).