3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C20H30N4O5 — CID 10454009

IUPAC3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESNCCCNCCCCNC(=O)C(Cc1ccccc1)NC(=O)C1OC1C(=O)O
InChIInChI=1S/C20H30N4O5/c21-9-6-11-22-10-4-5-12-23-18(25)15(13-14-7-2-1-3-8-14)24-19(26)16-17(29-16)20(27)28/h1-3,7-8,15-17,22H,4-6,9-13,21H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyVMUJCCBLIGGNAX-UHFFFAOYSA-N
MW406.48 g/mol
LogP-0.60
Rot. Bonds14

About 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid

3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 10454009) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID10454009
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESNCCCNCCCCNC(=O)C(Cc1ccccc1)NC(=O)C1OC1C(=O)O
InChIInChI=1S/C20H30N4O5/c21-9-6-11-22-10-4-5-12-23-18(25)15(13-14-7-2-1-3-8-14)24-19(26)16-17(29-16)20(27)28/h1-3,7-8,15-17,22H,4-6,9-13,21H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyVMUJCCBLIGGNAX-UHFFFAOYSA-N
XLogP-0.60
TPSA146.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 22878435
(2S,3S)-3-[[(2S)-1-(4-aminobutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]aziridine-2-carboxylic acid
CID 22876897
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537
(2S)-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 10122915
(2S)-2-acetamido-N-[8-(3-aminopropylamino)octyl]-3-(4-hydroxyphenyl)propanamide
CID 10145999
3-[[1-(5-hydroxypentylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 3074703
N-[(2S)-1-[8-(3-aminopropylamino)octylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]cyclohexanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 10168992
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]butanamide;tris(2,2,2-trifluoroacetic acid)
CID 11787731
(2S,3S)-3-[[(2S)-1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10622134
(2S,3S)-3-[[(2S,3S)-1-(4-aminobutylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 162986749
5-[[(2S)-1-(heptylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1,3-dicarboxylic acid
CID 143048112

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid (CID 10454009) is 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid is NCCCNCCCCNC(=O)C(Cc1ccccc1)NC(=O)C1OC1C(=O)O.
What is the InChIKey of 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is VMUJCCBLIGGNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c21-9-6-11-22-10-4-5-12-23-18(25)15(13-14-7-2-1-3-8-14)24-19(26)16-17(29-16)20(27)28/h1-3,7-8,15-17,22H,4-6,9-13,21H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of -0.60, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 10454009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).