(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid

C14H18N2O5 — CID 18610669

IUPAC(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid
SMILESCOC(=O)[C@H](C)N(C(=O)[C@@H](N)CC(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O5/c1-9(14(20)21-2)16(10-6-4-3-5-7-10)13(19)11(15)8-12(17)18/h3-7,9,11H,8,15H2,1-2H3,(H,17,18)/t9-,11-/m0/s1
InChIKeyOXJUSIMCZFJSCJ-ONGXEEELSA-N
MW294.31 g/mol
LogP0.38
Rot. Bonds6

About (3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid

(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid (PubChem CID 18610669) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid
PubChem CID18610669
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid
SMILESCOC(=O)[C@H](C)N(C(=O)[C@@H](N)CC(=O)O)c1ccccc1
InChIInChI=1S/C14H18N2O5/c1-9(14(20)21-2)16(10-6-4-3-5-7-10)13(19)11(15)8-12(17)18/h3-7,9,11H,8,15H2,1-2H3,(H,17,18)/t9-,11-/m0/s1
InChIKeyOXJUSIMCZFJSCJ-ONGXEEELSA-N
XLogP0.38
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
CID 64897103
methyl 2-(N-aminoanilino)propanoate
CID 11159863
3-amino-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 64896315
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
(3S)-3-amino-4-(N-nitroanilino)-4-oxobutanoic acid
CID 67708917
(3S)-3-amino-4-(N-[(2S)-1-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 22880484
methyl 2-[2-aminopropanoyl(benzyl)amino]propanoate
CID 76625736
(3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 22880487
4-methoxy-3-methyl-4-oxobutanoic acid;phenol
CID 68856622
(3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid
CID 141169457
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
5-chloro-3-[2-[2-(N-methoxycarbonylanilino)propanoylamino]propanoylamino]-4-oxopentanoic acid
CID 88532560

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid (CID 18610669) is (3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid is COC(=O)[C@H](C)N(C(=O)[C@@H](N)CC(=O)O)c1ccccc1.
What is the InChIKey of (3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid?
The InChIKey is OXJUSIMCZFJSCJ-ONGXEEELSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(14(20)21-2)16(10-6-4-3-5-7-10)13(19)11(15)8-12(17)18/h3-7,9,11H,8,15H2,1-2H3,(H,17,18)/t9-,11-/m0/s1.
What are the key properties of (3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid?
(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid is sourced from PubChem (CID 18610669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).