(3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid

C14H19N3O5 — CID 141169457

IUPAC(3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H19N3O5/c1-22-14(21)11(7-9-5-3-2-4-6-9)16-17-13(20)10(15)8-12(18)19/h2-6,10-11,16H,7-8,15H2,1H3,(H,17,20)(H,18,19)/t10-,11-/m0/s1
InChIKeyNNXXYGWIOKBKGH-QWRGUYRKSA-N
MW309.32 g/mol
LogP-0.81
Rot. Bonds8

About (3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid

(3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid (PubChem CID 141169457) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid
PubChem CID141169457
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NNC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H19N3O5/c1-22-14(21)11(7-9-5-3-2-4-6-9)16-17-13(20)10(15)8-12(18)19/h2-6,10-11,16H,7-8,15H2,1H3,(H,17,20)(H,18,19)/t10-,11-/m0/s1
InChIKeyNNXXYGWIOKBKGH-QWRGUYRKSA-N
XLogP-0.81
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
CID 88626910
CID 88626910
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;propan-1-ol
CID 174893220
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(3S)-3-amino-4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635840
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid (CID 141169457) is (3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid is COC(=O)[C@H](Cc1ccccc1)NNC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid?
The InChIKey is NNXXYGWIOKBKGH-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-22-14(21)11(7-9-5-3-2-4-6-9)16-17-13(20)10(15)8-12(18)19/h2-6,10-11,16H,7-8,15H2,1H3,(H,17,20)(H,18,19)/t10-,11-/m0/s1.
What are the key properties of (3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid?
(3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid has a molecular weight of 309.32 g/mol, XLogP of -0.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid is sourced from PubChem (CID 141169457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).