2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid

C19H30N2O8 — CID 155662971

IUPAC2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@H](NC(CC(=O)O)C(=O)O)[C@H]1NC(C)=O
InChIInChI=1S/C19H30N2O8/c1-5-12(6-2)29-15-8-11(19(27)28-4)7-13(17(15)20-10(3)22)21-14(18(25)26)9-16(23)24/h8,12-15,17,21H,5-7,9H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/t13-,14?,15+,17+/m0/s1
InChIKeyODTQVLYGSHRKMJ-UNHJMDIJSA-N
MW414.46 g/mol
LogP0.45
Rot. Bonds11

About 2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid

2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid (PubChem CID 155662971) has the molecular formula C19H30N2O8 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid
PubChem CID155662971
Molecular FormulaC19H30N2O8
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid
SMILESCCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@H](NC(CC(=O)O)C(=O)O)[C@H]1NC(C)=O
InChIInChI=1S/C19H30N2O8/c1-5-12(6-2)29-15-8-11(19(27)28-4)7-13(17(15)20-10(3)22)21-14(18(25)26)9-16(23)24/h8,12-15,17,21H,5-7,9H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/t13-,14?,15+,17+/m0/s1
InChIKeyODTQVLYGSHRKMJ-UNHJMDIJSA-N
XLogP0.45
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 162644157
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
CID 46201074
N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 123674154
acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 177228402
(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 164616658
N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 91077590
tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 66863379
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid?
The IUPAC name of 2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid (CID 155662971) is 2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid.
What is the SMILES notation for 2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid?
The canonical SMILES for 2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid is CCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@H](NC(CC(=O)O)C(=O)O)[C@H]1NC(C)=O.
What is the InChIKey of 2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid?
The InChIKey is ODTQVLYGSHRKMJ-UNHJMDIJSA-N. The full InChI is InChI=1S/C19H30N2O8/c1-5-12(6-2)29-15-8-11(19(27)28-4)7-13(17(15)20-10(3)22)21-14(18(25)26)9-16(23)24/h8,12-15,17,21H,5-7,9H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/t13-,14?,15+,17+/m0/s1.
What are the key properties of 2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid?
2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid has a molecular weight of 414.46 g/mol, XLogP of 0.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid is sourced from PubChem (CID 155662971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).