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

C19H34N2O3 — CID 18603753

IUPAC(3S)-3-amino-4-[[2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(CCC1C2(C)CCC(C2)C1(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C19H34N2O3/c1-17(2,21-16(24)13(20)10-15(22)23)8-7-14-18(3,4)12-6-9-19(14,5)11-12/h12-14H,6-11,20H2,1-5H3,(H,21,24)(H,22,23)/t12?,13-,14?,19?/m0/s1
InChIKeyUJNABGKWGJPNSH-NWRIMCLESA-N
MW338.49 g/mol
LogP2.93
Rot. Bonds7

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

(3S)-3-amino-4-[[2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18603753) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3S)-3-amino-4-[[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-[[2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18603753
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Name(3S)-3-amino-4-[[2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(CCC1C2(C)CCC(C2)C1(C)C)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C19H34N2O3/c1-17(2,21-16(24)13(20)10-15(22)23)8-7-14-18(3,4)12-6-9-19(14,5)11-12/h12-14H,6-11,20H2,1-5H3,(H,21,24)(H,22,23)/t12?,13-,14?,19?/m0/s1
InChIKeyUJNABGKWGJPNSH-NWRIMCLESA-N
XLogP2.93
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-4-[[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-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 70468662
(3S)-3-amino-4-[[4-(2,5-diethylcyclopentyl)-2-methylbutan-2-yl]amino]-4-oxobutanoic acid
CID 70448959
(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
(2S)-2-amino-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 78995759
(3S)-3-amino-4-[[(2S)-3-(1,2-dimethylcyclopentyl)oxy-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18605503
(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
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 62049630
(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
3-nitroso-1-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-one
CID 14365458

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[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-[[2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid (CID 18603753) is (3S)-3-amino-4-[[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-[[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-[[2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid is CC(C)(CCC1C2(C)CCC(C2)C1(C)C)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is UJNABGKWGJPNSH-NWRIMCLESA-N. The full InChI is InChI=1S/C19H34N2O3/c1-17(2,21-16(24)13(20)10-15(22)23)8-7-14-18(3,4)12-6-9-19(14,5)11-12/h12-14H,6-11,20H2,1-5H3,(H,21,24)(H,22,23)/t12?,13-,14?,19?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[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 338.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[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 18603753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).