(3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid

C14H18N2O5 — CID 18396689

IUPAC(3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](N)Cc1ccc(C(=O)[C@@H](N)CC(=O)O)cc1
InChIInChI=1S/C14H18N2O5/c1-21-14(20)11(16)6-8-2-4-9(5-3-8)13(19)10(15)7-12(17)18/h2-5,10-11H,6-7,15-16H2,1H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyRKFUZPGYULLMTQ-QWRGUYRKSA-N
MW294.31 g/mol
LogP-0.29
Rot. Bonds7

About (3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid

(3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid (PubChem CID 18396689) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid
PubChem CID18396689
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](N)Cc1ccc(C(=O)[C@@H](N)CC(=O)O)cc1
InChIInChI=1S/C14H18N2O5/c1-21-14(20)11(16)6-8-2-4-9(5-3-8)13(19)10(15)7-12(17)18/h2-5,10-11H,6-7,15-16H2,1H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyRKFUZPGYULLMTQ-QWRGUYRKSA-N
XLogP-0.29
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid with MolForge

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Related Compounds

(3R)-3-amino-4-[4-(3-methoxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
CID 174365398
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid (CID 18396689) is (3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid is COC(=O)[C@@H](N)Cc1ccc(C(=O)[C@@H](N)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid?
The InChIKey is RKFUZPGYULLMTQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-14(20)11(16)6-8-2-4-9(5-3-8)13(19)10(15)7-12(17)18/h2-5,10-11H,6-7,15-16H2,1H3,(H,17,18)/t10-,11-/m0/s1.
What are the key properties of (3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid?
(3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 18396689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).