(2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid

C16H24N4O4 — CID 157332982

IUPAC(2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
SMILESC=CCOC(=O)N(C)[C@@H](Cc1ccc(NNN(C)C)cc1)C(=O)O
InChIInChI=1S/C16H24N4O4/c1-5-10-24-16(23)20(4)14(15(21)22)11-12-6-8-13(9-7-12)17-18-19(2)3/h5-9,14,17-18H,1,10-11H2,2-4H3,(H,21,22)/t14-/m0/s1
InChIKeyWTBUVCFMOYDQBT-AWEZNQCLSA-N
MW336.39 g/mol
LogP1.33
Rot. Bonds9

About (2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid

(2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid (PubChem CID 157332982) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
PubChem CID157332982
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name(2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid
SMILESC=CCOC(=O)N(C)[C@@H](Cc1ccc(NNN(C)C)cc1)C(=O)O
InChIInChI=1S/C16H24N4O4/c1-5-10-24-16(23)20(4)14(15(21)22)11-12-6-8-13(9-7-12)17-18-19(2)3/h5-9,14,17-18H,1,10-11H2,2-4H3,(H,21,22)/t14-/m0/s1
InChIKeyWTBUVCFMOYDQBT-AWEZNQCLSA-N
XLogP1.33
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
(2S)-2-[deuteriomethyl-[(2S)-4-methyl-2-[methyl(prop-2-enoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 165125157
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 154928797
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-prop-2-enoxypropanoic acid
CID 163364384
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid (CID 157332982) is (2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid is C=CCOC(=O)N(C)[C@@H](Cc1ccc(NNN(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid?
The InChIKey is WTBUVCFMOYDQBT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-5-10-24-16(23)20(4)14(15(21)22)11-12-6-8-13(9-7-12)17-18-19(2)3/h5-9,14,17-18H,1,10-11H2,2-4H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid?
(2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid has a molecular weight of 336.39 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(dimethylamino)hydrazinyl]phenyl]-2-[methyl(prop-2-enoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 157332982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).