(3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid

C16H26N2O3 — CID 18607055

IUPAC(3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid
SMILESCC1=C(/C=C/C(C)NC(=O)[C@@H](N)CC(=O)O)C(C)(C)CC1
InChIInChI=1S/C16H26N2O3/c1-10-7-8-16(3,4)12(10)6-5-11(2)18-15(21)13(17)9-14(19)20/h5-6,11,13H,7-9,17H2,1-4H3,(H,18,21)(H,19,20)/b6-5+/t11?,13-/m0/s1
InChIKeyHAPFLLQKYWDKKC-ZKUMXGBUSA-N
MW294.40 g/mol
LogP1.99
Rot. Bonds6

About (3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid

(3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid (PubChem CID 18607055) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid
PubChem CID18607055
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name(3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid
SMILESCC1=C(/C=C/C(C)NC(=O)[C@@H](N)CC(=O)O)C(C)(C)CC1
InChIInChI=1S/C16H26N2O3/c1-10-7-8-16(3,4)12(10)6-5-11(2)18-15(21)13(17)9-14(19)20/h5-6,11,13H,7-9,17H2,1-4H3,(H,18,21)(H,19,20)/b6-5+/t11?,13-/m0/s1
InChIKeyHAPFLLQKYWDKKC-ZKUMXGBUSA-N
XLogP1.99
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-aminobutanedioic acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 175184184
3-amino-4-(1-carboxypropan-2-ylamino)-4-oxobutanoic acid
CID 64895941
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
(Z,2S)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 76968694
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 71336953
4-[1-(1-adamantyl)ethylamino]-3-amino-4-oxobutanoic acid
CID 64896630
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248183
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(2,2,5-trimethylcyclopentyl)oxypropan-2-yl]amino]butanoic acid
CID 22839482
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248302
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid (CID 18607055) is (3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid is CC1=C(/C=C/C(C)NC(=O)[C@@H](N)CC(=O)O)C(C)(C)CC1.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid?
The InChIKey is HAPFLLQKYWDKKC-ZKUMXGBUSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-10-7-8-16(3,4)12(10)6-5-11(2)18-15(21)13(17)9-14(19)20/h5-6,11,13H,7-9,17H2,1-4H3,(H,18,21)(H,19,20)/b6-5+/t11?,13-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid?
(3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid has a molecular weight of 294.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[[(E)-4-(2,5,5-trimethylcyclopenten-1-yl)but-3-en-2-yl]amino]butanoic acid is sourced from PubChem (CID 18607055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).