prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate

C22H24N2O6 — CID 140590608

IUPACprop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](CN(C)C(=O)c1cccc(O)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O6/c1-3-12-29-21(27)19(23-22(28)30-15-16-8-5-4-6-9-16)14-24(2)20(26)17-10-7-11-18(25)13-17/h3-11,13,19,25H,1,12,14-15H2,2H3,(H,23,28)/t19-/m0/s1
InChIKeyDHUOULFBIZUOOF-IBGZPJMESA-N
MW412.44 g/mol
LogP2.49
Rot. Bonds9

About prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate

prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 140590608) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID140590608
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Nameprop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate
SMILESC=CCOC(=O)[C@H](CN(C)C(=O)c1cccc(O)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O6/c1-3-12-29-21(27)19(23-22(28)30-15-16-8-5-4-6-9-16)14-24(2)20(26)17-10-7-11-18(25)13-17/h3-11,13,19,25H,1,12,14-15H2,2H3,(H,23,28)/t19-/m0/s1
InChIKeyDHUOULFBIZUOOF-IBGZPJMESA-N
XLogP2.49
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S)-5-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 140590606
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 140590597
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025
benzyl N-[(1S)-1-(3-hydroxyphenyl)but-3-enyl]carbamate
CID 175272837
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
benzyl N-[1-(dimethylamino)-1,4-dioxobutan-2-yl]carbamate
CID 90925413
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate (CID 140590608) is prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate is C=CCOC(=O)[C@H](CN(C)C(=O)c1cccc(O)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is DHUOULFBIZUOOF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O6/c1-3-12-29-21(27)19(23-22(28)30-15-16-8-5-4-6-9-16)14-24(2)20(26)17-10-7-11-18(25)13-17/h3-11,13,19,25H,1,12,14-15H2,2H3,(H,23,28)/t19-/m0/s1.
What are the key properties of prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate?
prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 412.44 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-3-[(3-hydroxybenzoyl)-methylamino]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 140590608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).