(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid

C21H26N4O6 — CID 171350936

IUPAC(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid
SMILESC=CCONC(=O)Cn1cc(C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c2ccccc21
InChIInChI=1S/C21H26N4O6/c1-4-9-31-24-18(27)12-25-11-15(14-7-5-6-8-16(14)25)20(28)22-10-17(26)23-19(13(2)3)21(29)30/h4-8,11,13,19H,1,9-10,12H2,2-3H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)/t19-/m0/s1
InChIKeyWUCWXOCBHYXYIO-IBGZPJMESA-N
MW430.46 g/mol
LogP0.83
Rot. Bonds11

About (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid (PubChem CID 171350936) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid
PubChem CID171350936
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid
SMILESC=CCONC(=O)Cn1cc(C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c2ccccc21
InChIInChI=1S/C21H26N4O6/c1-4-9-31-24-18(27)12-25-11-15(14-7-5-6-8-16(14)25)20(28)22-10-17(26)23-19(13(2)3)21(29)30/h4-8,11,13,19H,1,9-10,12H2,2-3H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)/t19-/m0/s1
InChIKeyWUCWXOCBHYXYIO-IBGZPJMESA-N
XLogP0.83
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoic acid
CID 155791758
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pent-4-enylindole-3-carboxamide
CID 175427119
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
N-(2-oxo-2-piperidin-1-ylethyl)-1-prop-2-enylindole-3-carboxamide
CID 47488355
methyl 2-[[1-(5-fluoropentyl)indole-3-carbonyl]amino]-3-methylbutanoate
CID 131668062
2-(3-benzoylindol-1-yl)-N-propan-2-ylacetamide
CID 972360
methyl (2S)-3-methyl-2-[(1-methylindole-3-carbonyl)amino]butanoate
CID 51681664
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
2-[3-(furan-2-carbonyl)indol-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 1096041
(2R)-3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79278244
3-methyl-2-[[2-(prop-2-enylamino)acetyl]amino]butanoic acid
CID 79279619

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid (CID 171350936) is (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid is C=CCONC(=O)Cn1cc(C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c2ccccc21.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid?
The InChIKey is WUCWXOCBHYXYIO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N4O6/c1-4-9-31-24-18(27)12-25-11-15(14-7-5-6-8-16(14)25)20(28)22-10-17(26)23-19(13(2)3)21(29)30/h4-8,11,13,19H,1,9-10,12H2,2-3H3,(H,22,28)(H,23,26)(H,24,27)(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid has a molecular weight of 430.46 g/mol, XLogP of 0.83, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]indole-3-carbonyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 171350936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).