(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H20N2O5 — CID 102072735

IUPAC(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(C(N)=O)cc1
InChIInChI=1S/C15H20N2O5/c1-9(17-14(20)22-15(2,3)4)13(19)21-11-7-5-10(6-8-11)12(16)18/h5-9H,1-4H3,(H2,16,18)(H,17,20)/t9-/m0/s1
InChIKeyKCZSJYSLKNCTSM-VIFPVBQESA-N
MW308.33 g/mol
LogP1.60
Rot. Bonds4

About (4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 102072735) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is (4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID102072735
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(C(N)=O)cc1
InChIInChI=1S/C15H20N2O5/c1-9(17-14(20)22-15(2,3)4)13(19)21-11-7-5-10(6-8-11)12(16)18/h5-9H,1-4H3,(H2,16,18)(H,17,20)/t9-/m0/s1
InChIKeyKCZSJYSLKNCTSM-VIFPVBQESA-N
XLogP1.60
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23659202
[4-(diaminomethylideneamino)phenyl] (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10524617
[4-[4-(dimethylamino)anilino]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22827520
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
thiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 56997717
diaminomethylidene-[[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyphenyl]methyl]azanium;4-methylbenzenesulfonate
CID 135506874
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
[3-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23659208
[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70130588
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
(5-amino-2-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146315153

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 102072735) is (4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc(C(N)=O)cc1.
What is the InChIKey of (4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KCZSJYSLKNCTSM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H20N2O5/c1-9(17-14(20)22-15(2,3)4)13(19)21-11-7-5-10(6-8-11)12(16)18/h5-9H,1-4H3,(H2,16,18)(H,17,20)/t9-/m0/s1.
What are the key properties of (4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 308.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 102072735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).