[(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate

C18H25NO3S — CID 118866998

IUPAC[(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OC[C@@H](NC(=O)[C@@H](C)CC=C)c1cccs1
InChIInChI=1S/C18H25NO3S/c1-5-8-13(3)17(20)19-15(16-10-7-11-23-16)12-22-18(21)14(4)9-6-2/h5-7,10-11,13-15H,1-2,8-9,12H2,3-4H3,(H,19,20)/t13-,14?,15+/m0/s1
InChIKeyPNNZGKLENYSDHS-ZHDDOTHNSA-N
MW335.47 g/mol
LogP3.87
Rot. Bonds10

About [(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate

[(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate (PubChem CID 118866998) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate.

Molecular Properties

Compound Name[(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate
PubChem CID118866998
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name[(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate
SMILESC=CCC(C)C(=O)OC[C@@H](NC(=O)[C@@H](C)CC=C)c1cccs1
InChIInChI=1S/C18H25NO3S/c1-5-8-13(3)17(20)19-15(16-10-7-11-23-16)12-22-18(21)14(4)9-6-2/h5-7,10-11,13-15H,1-2,8-9,12H2,3-4H3,(H,19,20)/t13-,14?,15+/m0/s1
InChIKeyPNNZGKLENYSDHS-ZHDDOTHNSA-N
XLogP3.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
N-(1-thiophen-2-ylbut-3-enyl)pent-4-en-2-amine
CID 102574543
2-methyl-3-(methylamino)-N-(1-thiophen-2-ylbutyl)propanamide
CID 79203080
3-[(5-amino-2-methylpentanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 104684115
5-amino-2-methyl-N-(1-thiophen-2-ylbutyl)pentanamide
CID 104684884
methyl 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoate
CID 62852003
2-bromo-N-(1-thiophen-2-ylpropyl)propanamide
CID 82110517
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
N-[(1R)-1-thiophen-2-ylethyl]prop-2-enamide
CID 81408740
2-bromo-N-(1-thiophen-2-ylbutyl)propanamide
CID 107904985

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate?
The IUPAC name of [(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate (CID 118866998) is [(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate.
What is the SMILES notation for [(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate?
The canonical SMILES for [(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate is C=CCC(C)C(=O)OC[C@@H](NC(=O)[C@@H](C)CC=C)c1cccs1.
What is the InChIKey of [(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate?
The InChIKey is PNNZGKLENYSDHS-ZHDDOTHNSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-5-8-13(3)17(20)19-15(16-10-7-11-23-16)12-22-18(21)14(4)9-6-2/h5-7,10-11,13-15H,1-2,8-9,12H2,3-4H3,(H,19,20)/t13-,14?,15+/m0/s1.
What are the key properties of [(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate?
[(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate has a molecular weight of 335.47 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2S)-2-methylpent-4-enoyl]amino]-2-thiophen-2-ylethyl] 2-methylpent-4-enoate is sourced from PubChem (CID 118866998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).