(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid

C18H21NO4 — CID 7010238

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyYDSAGJMVVUBPOK-HNNXBMFYSA-N
MW315.37 g/mol
LogP3.88
Rot. Bonds4

About (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid (PubChem CID 7010238) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
PubChem CID7010238
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyYDSAGJMVVUBPOK-HNNXBMFYSA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid (CID 7010238) is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc2ccccc12.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is YDSAGJMVVUBPOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-18(2,3)23-17(22)19-15(11-16(20)21)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15H,11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 315.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 7010238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).