4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C19H29N5O5 — CID 18222556

IUPAC4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C19H29N5O5/c20-9-5-4-8-13(21)17(26)23-14(10-12-6-2-1-3-7-12)18(27)24-15(19(28)29)11-16(22)25/h1-3,6-7,13-15H,4-5,8-11,20-21H2,(H2,22,25)(H,23,26)(H,24,27)(H,28,29)
InChIKeyODTZHNZPINULEU-UHFFFAOYSA-N
MW407.47 g/mol
LogP-1.38
Rot. Bonds13

About 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18222556) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
PubChem CID18222556
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Name4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C19H29N5O5/c20-9-5-4-8-13(21)17(26)23-14(10-12-6-2-1-3-7-12)18(27)24-15(19(28)29)11-16(22)25/h1-3,6-7,13-15H,4-5,8-11,20-21H2,(H2,22,25)(H,23,26)(H,24,27)(H,28,29)
InChIKeyODTZHNZPINULEU-UHFFFAOYSA-N
XLogP-1.38
TPSA190.63 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 5-1.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 145454227
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
2-[[4-amino-2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 18304740
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoic acid
CID 18307583
4-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
CID 18303464
4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303575
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
6-amino-2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoic acid
CID 18245729
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
5-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
CID 18307676
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18307506
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308519

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 18222556) is 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is ODTZHNZPINULEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5/c20-9-5-4-8-13(21)17(26)23-14(10-12-6-2-1-3-7-12)18(27)24-15(19(28)29)11-16(22)25/h1-3,6-7,13-15H,4-5,8-11,20-21H2,(H2,22,25)(H,23,26)(H,24,27)(H,28,29).
What are the key properties of 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 407.47 g/mol, XLogP of -1.38, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18222556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).