(2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H24N2O5 — CID 90037055

IUPAC(2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(N)c(O[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H24N2O5/c1-9-6-7-11(17)12(8-9)22-10(2)13(14(19)20)18-15(21)23-16(3,4)5/h6-8,10,13H,17H2,1-5H3,(H,18,21)(H,19,20)/t10-,13-/m0/s1
InChIKeyZCOCDSKXGMMFKS-GWCFXTLKSA-N
MW324.38 g/mol
LogP2.32
Rot. Bonds5

About (2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 90037055) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID90037055
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Name(2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(N)c(O[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H24N2O5/c1-9-6-7-11(17)12(8-9)22-10(2)13(14(19)20)18-15(21)23-16(3,4)5/h6-8,10,13H,17H2,1-5H3,(H,18,21)(H,19,20)/t10-,13-/m0/s1
InChIKeyZCOCDSKXGMMFKS-GWCFXTLKSA-N
XLogP2.32
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(2-amino-4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67722195
[(2S)-2-(2-chloro-4-methylphenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444922
3-(2-aminophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 21091421
tert-butyl N-[3-amino-4-[2-(2-amino-5-methylphenoxy)ethoxy]phenyl]carbamate
CID 15863515
(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 130314077
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-ylpentanoic acid
CID 154733829
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
(2S,3R)-3-(4-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 24720911
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
(2S,3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87910143
(2S)-3-(2-amino-3-fluoro-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(2-amino-3-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;bis((2S)-3-(2-amino-4-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);(2S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;sulfur dioxide
CID 159586929
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 90037055) is (2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1ccc(N)c(O[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of (2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is ZCOCDSKXGMMFKS-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-9-6-7-11(17)12(8-9)22-10(2)13(14(19)20)18-15(21)23-16(3,4)5/h6-8,10,13H,17H2,1-5H3,(H,18,21)(H,19,20)/t10-,13-/m0/s1.
What are the key properties of (2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 324.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-amino-5-methylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 90037055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).