2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid

C18H28N4O5 — CID 18224007

IUPAC2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESNCCCCC(NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H28N4O5/c19-9-5-4-8-14(21-16(24)13(20)11-23)17(25)22-15(18(26)27)10-12-6-2-1-3-7-12/h1-3,6-7,13-15,23H,4-5,8-11,19-20H2,(H,21,24)(H,22,25)(H,26,27)
InChIKeyWGDYNRCOQRERLZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP-1.27
Rot. Bonds12

About 2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18224007) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
PubChem CID18224007
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
SMILESNCCCCC(NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H28N4O5/c19-9-5-4-8-14(21-16(24)13(20)11-23)17(25)22-15(18(26)27)10-12-6-2-1-3-7-12/h1-3,6-7,13-15,23H,4-5,8-11,19-20H2,(H,21,24)(H,22,25)(H,26,27)
InChIKeyWGDYNRCOQRERLZ-UHFFFAOYSA-N
XLogP-1.27
TPSA167.77 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 5-1.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18742534
3-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18741580
2-[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18741520
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18741895
(3S)-4-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxohexan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 70460093
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18308519
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid
CID 18742528
2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18222179

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 18224007) is 2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid is NCCCCC(NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is WGDYNRCOQRERLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5/c19-9-5-4-8-14(21-16(24)13(20)11-23)17(25)22-15(18(26)27)10-12-6-2-1-3-7-12/h1-3,6-7,13-15,23H,4-5,8-11,19-20H2,(H,21,24)(H,22,25)(H,26,27).
What are the key properties of 2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid?
2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 380.45 g/mol, XLogP of -1.27, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18224007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).