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

C17H24N4O6 — CID 171352934

IUPAC(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid
SMILESC=CCONC(=O)Cn1ccc(C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C17H24N4O6/c1-4-7-27-20-14(23)10-21-6-5-12(9-21)16(24)18-8-13(22)19-15(11(2)3)17(25)26/h4-6,9,11,15H,1,7-8,10H2,2-3H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26)/t15-/m0/s1
InChIKeyWOPIMWSDPXOGHO-HNNXBMFYSA-N
MW380.40 g/mol
LogP-0.32
Rot. Bonds11

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

(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid (PubChem CID 171352934) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid
PubChem CID171352934
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid
SMILESC=CCONC(=O)Cn1ccc(C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C17H24N4O6/c1-4-7-27-20-14(23)10-21-6-5-12(9-21)16(24)18-8-13(22)19-15(11(2)3)17(25)26/h4-6,9,11,15H,1,7-8,10H2,2-3H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26)/t15-/m0/s1
InChIKeyWOPIMWSDPXOGHO-HNNXBMFYSA-N
XLogP-0.32
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 5-0.32
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'}

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Related Compounds

CID 171347480
CID 171347480
CID 171351396
CID 171351396
CID 171358050
CID 171358050
CID 10821710
CID 10821710
CID 22738051
CID 22738051
CID 70214283
CID 70214283
CID 140492985
CID 140492985
CID 140530916
CID 140530916
CID 140555094
CID 140555094
CID 141205442
CID 141205442
CID 141205453
CID 141205453
CID 141279449
CID 141279449

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid (CID 171352934) is (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-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]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid is C=CCONC(=O)Cn1ccc(C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid?
The InChIKey is WOPIMWSDPXOGHO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N4O6/c1-4-7-27-20-14(23)10-21-6-5-12(9-21)16(24)18-8-13(22)19-15(11(2)3)17(25)26/h4-6,9,11,15H,1,7-8,10H2,2-3H3,(H,18,24)(H,19,22)(H,20,23)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid has a molecular weight of 380.40 g/mol, XLogP of -0.32, 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]pyrrole-3-carbonyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 171352934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).