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

C18H21NO5 — CID 7176246

IUPAC(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O)c1cccc2ccccc12
InChIInChI=1S/C18H21NO5/c1-18(2,3)24-17(23)19-14(16(21)22)15(20)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14-15,20H,1-3H3,(H,19,23)(H,21,22)/t14-,15-/m0/s1
InChIKeyDOIFUYUIJUTZSJ-GJZGRUSLSA-N
MW331.37 g/mol
LogP2.85
Rot. Bonds4

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

(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid (PubChem CID 7176246) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
PubChem CID7176246
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O)c1cccc2ccccc12
InChIInChI=1S/C18H21NO5/c1-18(2,3)24-17(23)19-14(16(21)22)15(20)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14-15,20H,1-3H3,(H,19,23)(H,21,22)/t14-,15-/m0/s1
InChIKeyDOIFUYUIJUTZSJ-GJZGRUSLSA-N
XLogP2.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid
CID 7176242
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
(2R,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176473
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-1-ylpropanoic acid
CID 75365708
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
(2S,3R)-3-hydroxy-3-(6-methoxy-2-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458291
dinaphthalen-1-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 102204031
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid
CID 124654287
tert-butyl N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 102432583
(2S,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 14110515
tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid (CID 7176246) is (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](O)c1cccc2ccccc12.
What is the InChIKey of (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
The InChIKey is DOIFUYUIJUTZSJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H21NO5/c1-18(2,3)24-17(23)19-14(16(21)22)15(20)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14-15,20H,1-3H3,(H,19,23)(H,21,22)/t14-,15-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid?
(2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-1-ylpropanoic acid is sourced from PubChem (CID 7176246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).