2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

C20H31N5O6 — CID 18307756

IUPAC2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C20H31N5O6/c21-9-5-4-8-14(22)18(29)24-15(10-13-6-2-1-3-7-13)20(31)25-16(12-26)19(30)23-11-17(27)28/h1-3,6-7,14-16,26H,4-5,8-12,21-22H2,(H,23,30)(H,24,29)(H,25,31)(H,27,28)
InChIKeyMBXWCKIWCBZHIF-UHFFFAOYSA-N
MW437.50 g/mol
LogP-2.15
Rot. Bonds14

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (PubChem CID 18307756) has the molecular formula C20H31N5O6 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
PubChem CID18307756
Molecular FormulaC20H31N5O6
Molecular Weight437.50 g/mol
Exact Mass437.23
IUPAC Name2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
SMILESNCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NCC(=O)O
InChIInChI=1S/C20H31N5O6/c21-9-5-4-8-14(22)18(29)24-15(10-13-6-2-1-3-7-13)20(31)25-16(12-26)19(30)23-11-17(27)28/h1-3,6-7,14-16,26H,4-5,8-12,21-22H2,(H,23,30)(H,24,29)(H,25,31)(H,27,28)
InChIKeyMBXWCKIWCBZHIF-UHFFFAOYSA-N
XLogP-2.15
TPSA196.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 5-2.15
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)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid
CID 18309749
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid
CID 18742528
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308519
2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 7408579
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]acetic acid
CID 11446026
3-amino-4-[[1-[[1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251996
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18307754
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 18307477
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18260738
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 18307796
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid (CID 18307756) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
The InChIKey is MBXWCKIWCBZHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O6/c21-9-5-4-8-14(22)18(29)24-15(10-13-6-2-1-3-7-13)20(31)25-16(12-26)19(30)23-11-17(27)28/h1-3,6-7,14-16,26H,4-5,8-12,21-22H2,(H,23,30)(H,24,29)(H,25,31)(H,27,28).
What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid?
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid has a molecular weight of 437.50 g/mol, XLogP of -2.15, 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)-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]acetic acid is sourced from PubChem (CID 18307756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).