(2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide

C14H24N4O4 — CID 131800934

IUPAC(2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
SMILESC/C=C/C(=O)NCCCC[C@H](NC(=O)CN)C(=O)NCC=O
InChIInChI=1S/C14H24N4O4/c1-2-5-12(20)16-7-4-3-6-11(18-13(21)10-15)14(22)17-8-9-19/h2,5,9,11H,3-4,6-8,10,15H2,1H3,(H,16,20)(H,17,22)(H,18,21)/b5-2+/t11-/m0/s1
InChIKeyLSGMXLBUPKBJRO-DGXRNCNBSA-N
MW312.37 g/mol
LogP-1.39
Rot. Bonds11

About (2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide

(2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide (PubChem CID 131800934) has the molecular formula C14H24N4O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
PubChem CID131800934
Molecular FormulaC14H24N4O4
Molecular Weight312.37 g/mol
Exact Mass312.18
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
SMILESC/C=C/C(=O)NCCCC[C@H](NC(=O)CN)C(=O)NCC=O
InChIInChI=1S/C14H24N4O4/c1-2-5-12(20)16-7-4-3-6-11(18-13(21)10-15)14(22)17-8-9-19/h2,5,9,11H,3-4,6-8,10,15H2,1H3,(H,16,20)(H,17,22)(H,18,21)/b5-2+/t11-/m0/s1
InChIKeyLSGMXLBUPKBJRO-DGXRNCNBSA-N
XLogP-1.39
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide (CID 131800934) is (2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide is C/C=C/C(=O)NCCCC[C@H](NC(=O)CN)C(=O)NCC=O.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide?
The InChIKey is LSGMXLBUPKBJRO-DGXRNCNBSA-N. The full InChI is InChI=1S/C14H24N4O4/c1-2-5-12(20)16-7-4-3-6-11(18-13(21)10-15)14(22)17-8-9-19/h2,5,9,11H,3-4,6-8,10,15H2,1H3,(H,16,20)(H,17,22)(H,18,21)/b5-2+/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide?
(2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide has a molecular weight of 312.37 g/mol, XLogP of -1.39, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide is sourced from PubChem (CID 131800934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).