(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid

C21H32N2O6 — CID 139923040

IUPAC(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid
SMILESCOCCC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32N2O6/c1-21(2,10-12-29-3)9-11-22-16(14-18(24)25)19(26)23-17(20(27)28)13-15-7-5-4-6-8-15/h4-8,16-17,22H,9-14H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17-/m0/s1
InChIKeyXDTUGAAWEDFFRH-IRXDYDNUSA-N
MW408.50 g/mol
LogP1.68
Rot. Bonds14

About (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid

(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid (PubChem CID 139923040) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid
PubChem CID139923040
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid
SMILESCOCCC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H32N2O6/c1-21(2,10-12-29-3)9-11-22-16(14-18(24)25)19(26)23-17(20(27)28)13-15-7-5-4-6-8-15/h4-8,16-17,22H,9-14H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17-/m0/s1
InChIKeyXDTUGAAWEDFFRH-IRXDYDNUSA-N
XLogP1.68
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2S)-2-[[2-(2-methoxyethylamino)acetyl]amino]-3-phenylpropanoic acid
CID 79280917
2-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanoic acid
CID 67284187
(3S)-3-[[3-(2-hydroxy-4-methylphenyl)-3-methylbutyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 87756096
2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid
CID 167835410
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoic acid
CID 14657708
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid (CID 139923040) is (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid is COCCC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid?
The InChIKey is XDTUGAAWEDFFRH-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H32N2O6/c1-21(2,10-12-29-3)9-11-22-16(14-18(24)25)19(26)23-17(20(27)28)13-15-7-5-4-6-8-15/h4-8,16-17,22H,9-14H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)/t16-,17-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid?
(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid has a molecular weight of 408.50 g/mol, XLogP of 1.68, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[(5-methoxy-3,3-dimethylpentyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 139923040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).