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

C19H34N2O4 — CID 70468662

IUPAC(3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC12CCC(C1)C(C)(C)C2CC(O)C(C)(C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C19H34N2O4/c1-17(2)11-6-7-19(5,10-11)13(17)9-14(22)18(3,4)21-16(25)12(20)8-15(23)24/h11-14,22H,6-10,20H2,1-5H3,(H,21,25)(H,23,24)/t11?,12-,13?,14?,19?/m0/s1
InChIKeyHWBJOWZJWRELLR-OGOWNWLLSA-N
MW354.49 g/mol
LogP1.90
Rot. Bonds7

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

(3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 70468662) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid
PubChem CID70468662
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name(3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC12CCC(C1)C(C)(C)C2CC(O)C(C)(C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C19H34N2O4/c1-17(2)11-6-7-19(5,10-11)13(17)9-14(22)18(3,4)21-16(25)12(20)8-15(23)24/h11-14,22H,6-10,20H2,1-5H3,(H,21,25)(H,23,24)/t11?,12-,13?,14?,19?/m0/s1
InChIKeyHWBJOWZJWRELLR-OGOWNWLLSA-N
XLogP1.90
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 18603753
(3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid
CID 70447819
2-amino-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propanoic acid
CID 64581252
3-nitroso-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-one
CID 14365458
2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetaldehyde
CID 14365455
(2S)-2-amino-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 78995759
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-(1,2,7-trimethylcycloheptyl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 18605500
3-amino-4-oxo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]butanoic acid
CID 103966570
(3S)-3-amino-4-[[2-methyl-1-oxo-1-(2,2,4,4-tetramethylthietan-3-yl)oxypropan-2-yl]amino]-4-oxobutanoic acid
CID 70419707
(3S)-3-amino-4-[[1-carboxy-2-oxo-2-[(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]amino]-4-oxobutanoic acid
CID 54059717
(3S)-3-amino-4-[[1-[(1-cyclopropyl-2,2-dimethylpropoxy)methyl]cyclopropyl]amino]-4-oxobutanoic acid
CID 18605568
(3S)-3-amino-4-[[4-(2,5-diethylcyclopentyl)-2-methylbutan-2-yl]amino]-4-oxobutanoic acid
CID 70448959

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid (CID 70468662) is (3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid is CC12CCC(C1)C(C)(C)C2CC(O)C(C)(C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HWBJOWZJWRELLR-OGOWNWLLSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-17(2)11-6-7-19(5,10-11)13(17)9-14(22)18(3,4)21-16(25)12(20)8-15(23)24/h11-14,22H,6-10,20H2,1-5H3,(H,21,25)(H,23,24)/t11?,12-,13?,14?,19?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 354.49 g/mol, XLogP of 1.90, 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-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70468662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).