(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate

C14H19NO4 — CID 174500905

IUPAC(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)OC(=O)C[C@H](N)c1ccccc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(17)18-12(16)9-11(15)10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3/t11-/m0/s1
InChIKeySVPLMOBCJONJEA-NSHDSACASA-N
MW265.31 g/mol
LogP2.55
Rot. Bonds3

About (2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate

(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate (PubChem CID 174500905) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate
PubChem CID174500905
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)OC(=O)C[C@H](N)c1ccccc1
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(17)18-12(16)9-11(15)10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3/t11-/m0/s1
InChIKeySVPLMOBCJONJEA-NSHDSACASA-N
XLogP2.55
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl 3-amino-3-(3-phenylphenyl)propanoate
CID 90850657
3-amino-N-[(2-methylpropan-2-yl)oxy]-3-phenylpropanamide
CID 82724007
3-phenylpropanoyl 3-amino-3-phenylpropanoate
CID 174426810
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methylsulfonyl (3R)-3-amino-3-phenylpropanoate
CID 87900955
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123
tert-butyl (3S)-3-amino-3-(3-methoxyphenyl)propanoate
CID 54039799
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
phenylmethoxycarbonyl 3-amino-4,4-dimethylpentanoate
CID 174326517
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate
CID 165342440

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate (CID 174500905) is (2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate is CC(C)(C)OC(=O)OC(=O)C[C@H](N)c1ccccc1.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate?
The InChIKey is SVPLMOBCJONJEA-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-13(17)18-12(16)9-11(15)10-7-5-4-6-8-10/h4-8,11H,9,15H2,1-3H3/t11-/m0/s1.
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate?
(2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate has a molecular weight of 265.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl (3S)-3-amino-3-phenylpropanoate is sourced from PubChem (CID 174500905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).