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

C18H26N4O6 — CID 171347480

IUPAC(2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid
SMILESC=CCONC(=O)Cn1ccc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C18H26N4O6/c1-5-8-28-21-14(23)10-22-7-6-13(9-22)17(25)19-12(4)16(24)20-15(11(2)3)18(26)27/h5-7,9,11-12,15H,1,8,10H2,2-4H3,(H,19,25)(H,20,24)(H,21,23)(H,26,27)/t12-,15-/m0/s1
InChIKeyKCQKDHPASASZTN-WFASDCNBSA-N
MW394.43 g/mol
LogP0.07
Rot. Bonds11

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

(2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid (PubChem CID 171347480) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid
PubChem CID171347480
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name(2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid
SMILESC=CCONC(=O)Cn1ccc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C18H26N4O6/c1-5-8-28-21-14(23)10-22-7-6-13(9-22)17(25)19-12(4)16(24)20-15(11(2)3)18(26)27/h5-7,9,11-12,15H,1,8,10H2,2-4H3,(H,19,25)(H,20,24)(H,21,23)(H,26,27)/t12-,15-/m0/s1
InChIKeyKCQKDHPASASZTN-WFASDCNBSA-N
XLogP0.07
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.07
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid (CID 171347480) is (2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid is C=CCONC(=O)Cn1ccc(C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid?
The InChIKey is KCQKDHPASASZTN-WFASDCNBSA-N. The full InChI is InChI=1S/C18H26N4O6/c1-5-8-28-21-14(23)10-22-7-6-13(9-22)17(25)19-12(4)16(24)20-15(11(2)3)18(26)27/h5-7,9,11-12,15H,1,8,10H2,2-4H3,(H,19,25)(H,20,24)(H,21,23)(H,26,27)/t12-,15-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid?
(2S)-3-methyl-2-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid has a molecular weight of 394.43 g/mol, XLogP of 0.07, 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-[[(2S)-2-[[1-[2-oxo-2-(prop-2-enoxyamino)ethyl]pyrrole-3-carbonyl]amino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 171347480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).