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

C16H20N2O6 — CID 54544180

IUPAC(3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC=O)C(C)C(=O)O
InChIInChI=1S/C16H20N2O6/c1-10(15(21)22)13(17-9-19)14(20)18-12(16(23)24-2)8-11-6-4-3-5-7-11/h3-7,9-10,12-13H,8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t10?,12-,13-/m0/s1
InChIKeyZFJUYCZICTTYFS-OLPBLLBXSA-N
MW336.34 g/mol
LogP-0.28
Rot. Bonds9

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

(3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid (PubChem CID 54544180) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is (3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid
PubChem CID54544180
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name(3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC=O)C(C)C(=O)O
InChIInChI=1S/C16H20N2O6/c1-10(15(21)22)13(17-9-19)14(20)18-12(16(23)24-2)8-11-6-4-3-5-7-11/h3-7,9-10,12-13H,8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t10?,12-,13-/m0/s1
InChIKeyZFJUYCZICTTYFS-OLPBLLBXSA-N
XLogP-0.28
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
methyl (2S)-2-[[(2S)-4-methyl-2-(prop-2-enoylamino)pentanoyl]amino]-3-phenylpropanoate
CID 101225931
methyl (2S)-2-(2-anilinopropanoylamino)-3-phenylpropanoate
CID 45379970
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 129012240
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 132534792
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176

Frequently Asked Questions

What is the IUPAC name of (3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of (3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid (CID 54544180) is (3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC=O)C(C)C(=O)O.
What is the InChIKey of (3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is ZFJUYCZICTTYFS-OLPBLLBXSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-10(15(21)22)13(17-9-19)14(20)18-12(16(23)24-2)8-11-6-4-3-5-7-11/h3-7,9-10,12-13H,8H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t10?,12-,13-/m0/s1.
What are the key properties of (3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid?
(3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 336.34 g/mol, XLogP of -0.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 54544180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).