2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid

C18H26N4O6S — CID 155741149

IUPAC2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid
SMILESC#C[C@H](NC(=O)C1(NC(=O)C(C)C)CC1CSC)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C18H26N4O6S/c1-5-12(16(27)20-7-13(23)19-8-14(24)25)21-17(28)18(6-11(18)9-29-4)22-15(26)10(2)3/h1,10-12H,6-9H2,2-4H3,(H,19,23)(H,20,27)(H,21,28)(H,22,26)(H,24,25)/t11?,12-,18?/m0/s1
InChIKeyWHWBGXGPHLAQSU-LASWEOPPSA-N
MW426.50 g/mol
LogP-1.68
Rot. Bonds11

About 2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid (PubChem CID 155741149) has the molecular formula C18H26N4O6S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid
PubChem CID155741149
Molecular FormulaC18H26N4O6S
Molecular Weight426.50 g/mol
Exact Mass426.16
IUPAC Name2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid
SMILESC#C[C@H](NC(=O)C1(NC(=O)C(C)C)CC1CSC)C(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C18H26N4O6S/c1-5-12(16(27)20-7-13(23)19-8-14(24)25)21-17(28)18(6-11(18)9-29-4)22-15(26)10(2)3/h1,10-12H,6-9H2,2-4H3,(H,19,23)(H,20,27)(H,21,28)(H,22,26)(H,24,25)/t11?,12-,18?/m0/s1
InChIKeyWHWBGXGPHLAQSU-LASWEOPPSA-N
XLogP-1.68
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 5-1.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid (CID 155741149) is 2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid is C#C[C@H](NC(=O)C1(NC(=O)C(C)C)CC1CSC)C(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid?
The InChIKey is WHWBGXGPHLAQSU-LASWEOPPSA-N. The full InChI is InChI=1S/C18H26N4O6S/c1-5-12(16(27)20-7-13(23)19-8-14(24)25)21-17(28)18(6-11(18)9-29-4)22-15(26)10(2)3/h1,10-12H,6-9H2,2-4H3,(H,19,23)(H,20,27)(H,21,28)(H,22,26)(H,24,25)/t11?,12-,18?/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid has a molecular weight of 426.50 g/mol, XLogP of -1.68, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-[[1-(2-methylpropanoylamino)-2-(methylsulfanylmethyl)cyclopropanecarbonyl]amino]but-3-ynoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 155741149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).