(3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid

C16H28N2O4 — CID 70396824

IUPAC(3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid
SMILESCCC(O)C(NC(=O)[C@@H](N)CC(=O)O)[C@H]1C2CCC(C2)[C@@H]1C
InChIInChI=1S/C16H28N2O4/c1-3-12(19)15(18-16(22)11(17)7-13(20)21)14-8(2)9-4-5-10(14)6-9/h8-12,14-15,19H,3-7,17H2,1-2H3,(H,18,22)(H,20,21)/t8-,9?,10?,11-,12?,14+,15?/m0/s1
InChIKeyQJVNJOHKDJQEEK-SPGCKSEISA-N
MW312.41 g/mol
LogP0.73
Rot. Bonds7

About (3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid (PubChem CID 70396824) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid
PubChem CID70396824
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid
SMILESCCC(O)C(NC(=O)[C@@H](N)CC(=O)O)[C@H]1C2CCC(C2)[C@@H]1C
InChIInChI=1S/C16H28N2O4/c1-3-12(19)15(18-16(22)11(17)7-13(20)21)14-8(2)9-4-5-10(14)6-9/h8-12,14-15,19H,3-7,17H2,1-2H3,(H,18,22)(H,20,21)/t8-,9?,10?,11-,12?,14+,15?/m0/s1
InChIKeyQJVNJOHKDJQEEK-SPGCKSEISA-N
XLogP0.73
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[4-(2-bicyclo[2.2.1]heptanyl)-3-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
CID 67882687
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150
3-amino-4-[[carboxy(cyclopropyl)methyl]amino]-4-oxobutanoic acid
CID 64895375
(3S)-3-amino-4-[[(2R)-1-[[cyclobutyl(cyclopentyl)methyl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 54502913
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
3-amino-4-[[(2S)-1-hydroxybutan-2-yl]amino]-4-oxobutanoic acid
CID 107222531
3-[[(2S)-2-aminopentanoyl]amino]-3-cyclopropylpropanoic acid
CID 103870481
(3S)-3-amino-4-(6-hydroxyhexan-3-ylamino)-4-oxobutanoic acid
CID 87235312
3-amino-4-hydrazinyl-4-oxobutanoic acid
CID 18780182
3-amino-4-[1-(cyclohexanecarbonyloxy)butan-2-ylamino]-4-oxobutanoic acid
CID 75018256
3-amino-4-[[1-hydroxy-1-(2-methylbutanoyloxy)propan-2-yl]amino]-4-oxobutanoic acid
CID 174221633
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid (CID 70396824) is (3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid is CCC(O)C(NC(=O)[C@@H](N)CC(=O)O)[C@H]1C2CCC(C2)[C@@H]1C.
What is the InChIKey of (3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid?
The InChIKey is QJVNJOHKDJQEEK-SPGCKSEISA-N. The full InChI is InChI=1S/C16H28N2O4/c1-3-12(19)15(18-16(22)11(17)7-13(20)21)14-8(2)9-4-5-10(14)6-9/h8-12,14-15,19H,3-7,17H2,1-2H3,(H,18,22)(H,20,21)/t8-,9?,10?,11-,12?,14+,15?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid has a molecular weight of 312.41 g/mol, XLogP of 0.73, 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-[[2-hydroxy-1-[(2S,3S)-3-methyl-2-bicyclo[2.2.1]heptanyl]butyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70396824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).