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

C18H29N3O4 — CID 70447819

IUPAC(3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid
SMILESCC12CCC(C1)C(C)(C)C2N(C(=O)[C@@H](N)CC(=O)O)C(=O)C1(N)CC1
InChIInChI=1S/C18H29N3O4/c1-16(2)10-4-5-17(3,9-10)14(16)21(15(25)18(20)6-7-18)13(24)11(19)8-12(22)23/h10-11,14H,4-9,19-20H2,1-3H3,(H,22,23)/t10?,11-,14?,17?/m0/s1
InChIKeyVEQQVYYXFKONHL-BXZXHSSXSA-N
MW351.45 g/mol
LogP0.85
Rot. Bonds5

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

(3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid (PubChem CID 70447819) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid
PubChem CID70447819
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid
SMILESCC12CCC(C1)C(C)(C)C2N(C(=O)[C@@H](N)CC(=O)O)C(=O)C1(N)CC1
InChIInChI=1S/C18H29N3O4/c1-16(2)10-4-5-17(3,9-10)14(16)21(15(25)18(20)6-7-18)13(24)11(19)8-12(22)23/h10-11,14H,4-9,19-20H2,1-3H3,(H,22,23)/t10?,11-,14?,17?/m0/s1
InChIKeyVEQQVYYXFKONHL-BXZXHSSXSA-N
XLogP0.85
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)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-[[3-hydroxy-2-methyl-4-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butan-2-yl]amino]-4-oxobutanoic acid
CID 70468662
4-[1-adamantylmethyl(methyl)amino]-3-amino-4-oxobutanoic acid
CID 64894362
3-amino-4-[cyclopentyl(methyl)amino]-4-oxobutanoic acid
CID 64894882
(2S)-2-amino-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)propanamide
CID 78995759
3-amino-4-[(1-ethylpiperidin-4-yl)-methylamino]-4-oxobutanoic acid
CID 64896459
3-amino-4-oxo-4-[(3,3,5,5-tetramethylcyclohexyl)amino]butanoic acid
CID 103966570
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate
CID 14518144
3-amino-3-methyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)butanamide
CID 64676714
2-hydroxyethyl N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 79345831
3-(aminomethyl)-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)pentanamide
CID 81079148
3-amino-4-[[(1S)-1-cyclohexylethyl]amino]-4-oxobutanoic acid
CID 81386150

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid (CID 70447819) is (3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid is CC12CCC(C1)C(C)(C)C2N(C(=O)[C@@H](N)CC(=O)O)C(=O)C1(N)CC1.
What is the InChIKey of (3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid?
The InChIKey is VEQQVYYXFKONHL-BXZXHSSXSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-16(2)10-4-5-17(3,9-10)14(16)21(15(25)18(20)6-7-18)13(24)11(19)8-12(22)23/h10-11,14H,4-9,19-20H2,1-3H3,(H,22,23)/t10?,11-,14?,17?/m0/s1.
What are the key properties of (3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid?
(3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid has a molecular weight of 351.45 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[(1-aminocyclopropanecarbonyl)-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 70447819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).