ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate

C18H22N4O5 — CID 140935682

IUPACethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1cccc(N)c1
InChIInChI=1S/C18H22N4O5/c1-3-27-15(24)10-13(11-5-4-6-12(19)9-11)20-18(26)21-16-14(23)7-8-22(2)17(16)25/h4-9,13,23H,3,10,19H2,1-2H3,(H2,20,21,26)/t13-/m0/s1
InChIKeyHEHGZRRAYQJTIR-ZDUSSCGKSA-N
MW374.40 g/mol
LogP1.49
Rot. Bonds6

About ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate

ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (PubChem CID 140935682) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
PubChem CID140935682
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Nameethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1cccc(N)c1
InChIInChI=1S/C18H22N4O5/c1-3-27-15(24)10-13(11-5-4-6-12(19)9-11)20-18(26)21-16-14(23)7-8-22(2)17(16)25/h4-9,13,23H,3,10,19H2,1-2H3,(H2,20,21,26)/t13-/m0/s1
InChIKeyHEHGZRRAYQJTIR-ZDUSSCGKSA-N
XLogP1.49
TPSA135.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-phenylphenyl)propanoate
CID 140935676
ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(4-methylphenoxy)phenyl]propanoate
CID 138506613
ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoate
CID 138506575
ethyl 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate
CID 175492585
ethyl 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-(3-methoxyphenoxy)phenyl]propanoate
CID 142472208
ethyl 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(3-methoxyphenyl)-4-methylphenyl]propanoate
CID 175562776
ethyl 3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[4-[(2-methylphenyl)methyl]phenyl]propanoate
CID 175492613
ethyl (3S)-3-[3-(3-chlorophenyl)-4-methoxyphenyl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935630
ethyl (3S)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[5-(3-methoxyphenyl)thiophen-2-yl]propanoate
CID 140935769
ethyl (3S)-3-[5-(3-fluorophenyl)thiophen-2-yl]-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate
CID 140935660
3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-[(4-methylphenyl)methyl]phenyl]propanoic acid
CID 135367434
3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methoxyphenoxy)phenyl]propanoic acid
CID 135366811

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The IUPAC name of ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate (CID 140935682) is ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is CCOC(=O)C[C@H](NC(=O)Nc1c(O)ccn(C)c1=O)c1cccc(N)c1.
What is the InChIKey of ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
The InChIKey is HEHGZRRAYQJTIR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-3-27-15(24)10-13(11-5-4-6-12(19)9-11)20-18(26)21-16-14(23)7-8-22(2)17(16)25/h4-9,13,23H,3,10,19H2,1-2H3,(H2,20,21,26)/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate?
ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate has a molecular weight of 374.40 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-aminophenyl)-3-[(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)carbamoylamino]propanoate is sourced from PubChem (CID 140935682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).