2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

C17H33N5O6 — CID 18305270

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C17H33N5O6/c1-3-10(2)14(16(26)21-12(9-23)17(27)28)22-13(24)8-20-15(25)11(19)6-4-5-7-18/h10-12,14,23H,3-9,18-19H2,1-2H3,(H,20,25)(H,21,26)(H,22,24)(H,27,28)
InChIKeyPLOSUZQDLLWWPK-UHFFFAOYSA-N
MW403.48 g/mol
LogP-2.35
Rot. Bonds14

About 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18305270) has the molecular formula C17H33N5O6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18305270
Molecular FormulaC17H33N5O6
Molecular Weight403.48 g/mol
Exact Mass403.24
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C17H33N5O6/c1-3-10(2)14(16(26)21-12(9-23)17(27)28)22-13(24)8-20-15(25)11(19)6-4-5-7-18/h10-12,14,23H,3-9,18-19H2,1-2H3,(H,20,25)(H,21,26)(H,22,24)(H,27,28)
InChIKeyPLOSUZQDLLWWPK-UHFFFAOYSA-N
XLogP-2.35
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.48
LogP ≤ 5-2.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 51002408
(2S,3S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 10041460
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18313232
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 18306202
2-[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]propanoylamino]-3-hydroxypropanoic acid
CID 18305886
6-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18243485
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18306174
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18304093
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18741653
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18487694
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18306052
(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 145456768

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 18305270) is 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is CCC(C)C(NC(=O)CNC(=O)C(N)CCCCN)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is PLOSUZQDLLWWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O6/c1-3-10(2)14(16(26)21-12(9-23)17(27)28)22-13(24)8-20-15(25)11(19)6-4-5-7-18/h10-12,14,23H,3-9,18-19H2,1-2H3,(H,20,25)(H,21,26)(H,22,24)(H,27,28).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 403.48 g/mol, XLogP of -2.35, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18305270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).