butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate

C14H24N2O3S — CID 89291426

IUPACbutyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate
SMILESC=CCNC(=O)[C@@H](CC(=O)OCCCC)N(S)CC=C
InChIInChI=1S/C14H24N2O3S/c1-4-7-10-19-13(17)11-12(16(20)9-6-3)14(18)15-8-5-2/h5-6,12,20H,2-4,7-11H2,1H3,(H,15,18)/t12-/m1/s1
InChIKeyHTQSUCRPWKFRCJ-GFCCVEGCSA-N
MW300.42 g/mol
LogP1.72
Rot. Bonds11

About butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate

butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate (PubChem CID 89291426) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate.

Molecular Properties

Compound Namebutyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate
PubChem CID89291426
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Namebutyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate
SMILESC=CCNC(=O)[C@@H](CC(=O)OCCCC)N(S)CC=C
InChIInChI=1S/C14H24N2O3S/c1-4-7-10-19-13(17)11-12(16(20)9-6-3)14(18)15-8-5-2/h5-6,12,20H,2-4,7-11H2,1H3,(H,15,18)/t12-/m1/s1
InChIKeyHTQSUCRPWKFRCJ-GFCCVEGCSA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate with MolForge

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Related Compounds

H-D-Asp(Oallyl)-Gly(tBu)-NHMe
CID 54437495
Methyl 4-(ethylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
CID 58637786
Methyl 4-(methylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate
CID 58730119
Methyl 4-(methylamino)-4-oxo-3-(pent-4-enoylamino)butanoate
CID 58730120
methyl (3S)-3-(methylamino)-4-oxo-4-[[(2S)-1-oxo-3-(prop-1-enylamino)-1-(tritioamino)propan-2-yl]amino]butanoate
CID 59170601
(3R,6Z)-3-(2-butoxy-2-oxoethyl)-2-oxo-1,3,5,8-tetrahydro-1,4-diazocine-4-sulfinate
CID 71122112
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]butanoic acid
CID 87118833
Methyl 4-(ethylamino)-3-[methyl(pent-4-enoyl)amino]-4-oxobutanoate
CID 88927950
Ethyl 3,4-bis(4-aminobutylamino)-4-oxobutanoate
CID 88940247
Methyl 4-(ethylamino)-4-oxo-3-(pent-4-enylamino)butanoate
CID 129260481
Boc-Asp(OtBu)-N(allyl)bAla-OEt
CID 140376359
Ethene;methyl 4-(ethylamino)-4-oxo-3-[[2-(pent-4-enoylamino)acetyl]amino]butanoate
CID 142844235

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate?
The IUPAC name of butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate (CID 89291426) is butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate.
What is the SMILES notation for butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate?
The canonical SMILES for butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate is C=CCNC(=O)[C@@H](CC(=O)OCCCC)N(S)CC=C.
What is the InChIKey of butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate?
The InChIKey is HTQSUCRPWKFRCJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-4-7-10-19-13(17)11-12(16(20)9-6-3)14(18)15-8-5-2/h5-6,12,20H,2-4,7-11H2,1H3,(H,15,18)/t12-/m1/s1.
What are the key properties of butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate?
butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate has a molecular weight of 300.42 g/mol, XLogP of 1.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate is sourced from PubChem (CID 89291426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).