(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid

C21H19NO4 — CID 18638332

IUPAC(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C21H19NO4/c1-15(20(23)24)22(21(25)26-14-16-8-3-2-4-9-16)19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15H,14H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyVLGQFAGKSUQHCP-HNNXBMFYSA-N
MW349.39 g/mol
LogP4.46
Rot. Bonds5

About (2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid

(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid (PubChem CID 18638332) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
PubChem CID18638332
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C21H19NO4/c1-15(20(23)24)22(21(25)26-14-16-8-3-2-4-9-16)19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15H,14H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyVLGQFAGKSUQHCP-HNNXBMFYSA-N
XLogP4.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
2-[amino(naphthalen-1-yl)amino]propanoic acid
CID 68905230
(2R)-2-[2-oxoethyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22855125
benzyl N-(3,4-dioxopentan-2-yl)-N-phenylcarbamate
CID 15339251
(2R)-2-[naphthalen-1-yl(propyl)amino]propanoic acid
CID 125045111
methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(3-propan-2-ylphenyl)anilino]propanoate
CID 141179492
methyl (2S)-2-[N-phenylmethoxycarbonyl-2-(4-propan-2-ylphenyl)anilino]propanoate
CID 141179519
benzyl (3R)-3-naphthalen-1-ylbutanoate
CID 170621952
(2S)-2-[(2-methylpropan-2-yl)oxymethyl-phenylmethoxycarbonylamino]propanoic acid
CID 70094016
benzyl N,N-dimethylcarbamate
CID 12963450
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
(2S)-2-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]-phenylmethoxycarbonylamino]propanoic acid
CID 71255195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid (CID 18638332) is (2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid is C[C@@H](C(=O)O)N(C(=O)OCc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of (2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid?
The InChIKey is VLGQFAGKSUQHCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-15(20(23)24)22(21(25)26-14-16-8-3-2-4-9-16)19-13-7-11-17-10-5-6-12-18(17)19/h2-13,15H,14H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid?
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid has a molecular weight of 349.39 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 18638332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).