(3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid

C15H26N2O4 — CID 67882687

IUPAC(3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)[C@@H](N)CC(=O)O)C(O)CC1CC2CCC1C2
InChIInChI=1S/C15H26N2O4/c1-8(17-15(21)12(16)7-14(19)20)13(18)6-11-5-9-2-3-10(11)4-9/h8-13,18H,2-7,16H2,1H3,(H,17,21)(H,19,20)/t8?,9?,10?,11?,12-,13?/m0/s1
InChIKeyZCABMIQGPOSMLB-IYBFBTBFSA-N
MW298.38 g/mol
LogP0.48
Rot. Bonds7

About (3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67882687) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
PubChem CID67882687
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name(3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)[C@@H](N)CC(=O)O)C(O)CC1CC2CCC1C2
InChIInChI=1S/C15H26N2O4/c1-8(17-15(21)12(16)7-14(19)20)13(18)6-11-5-9-2-3-10(11)4-9/h8-13,18H,2-7,16H2,1H3,(H,17,21)(H,19,20)/t8?,9?,10?,11?,12-,13?/m0/s1
InChIKeyZCABMIQGPOSMLB-IYBFBTBFSA-N
XLogP0.48
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)butanoic acid
CID 79553861
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
1-(2-bicyclo[2.2.1]heptanyl)-3-phenylbutan-2-ol
CID 79557822
4-amino-5-(2-bicyclo[2.2.1]heptanylmethylamino)-5-oxopentanoic acid
CID 64888968
2-(2-bicyclo[2.2.1]heptanylmethyl)-4-methylpentanoic acid
CID 79558834
(3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid
CID 70396824
(3S)-3-amino-4-[[3-hydroxy-4-(2,4,4-trimethylthietan-2-yl)butan-2-yl]amino]-4-oxobutanoic acid
CID 22839009
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid
CID 64896630
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
1-(2-bicyclo[2.2.1]heptanyl)-4,4-dimethylpentan-2-amine
CID 79563499
1-(2-bicyclo[2.2.1]heptanyl)-4,4-dimethylpentan-2-ol
CID 79558057

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid (CID 67882687) is (3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)[C@@H](N)CC(=O)O)C(O)CC1CC2CCC1C2.
What is the InChIKey of (3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZCABMIQGPOSMLB-IYBFBTBFSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-8(17-15(21)12(16)7-14(19)20)13(18)6-11-5-9-2-3-10(11)4-9/h8-13,18H,2-7,16H2,1H3,(H,17,21)(H,19,20)/t8?,9?,10?,11?,12-,13?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 298.38 g/mol, XLogP of 0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67882687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).