2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid

C20H30N4O5 — CID 78480818

IUPAC2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CCCCN)NC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H30N4O5/c1-13(2)17(20(28)29)24-19(27)15(10-6-7-11-21)23-16(25)12-22-18(26)14-8-4-3-5-9-14/h3-5,8-9,13,15,17H,6-7,10-12,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29)
InChIKeySUMCMFBGRUWQFG-UHFFFAOYSA-N
MW406.48 g/mol
LogP0.26
Rot. Bonds12

About 2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid

2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid (PubChem CID 78480818) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
PubChem CID78480818
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CCCCN)NC(=O)CNC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H30N4O5/c1-13(2)17(20(28)29)24-19(27)15(10-6-7-11-21)23-16(25)12-22-18(26)14-8-4-3-5-9-14/h3-5,8-9,13,15,17H,6-7,10-12,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29)
InChIKeySUMCMFBGRUWQFG-UHFFFAOYSA-N
XLogP0.26
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoic acid
CID 11054996
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18305179
2-[[6-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 18243533
2-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 18305124
(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 134827182
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18748128
(2S)-3-methyl-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 54494581
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
N-[(2R)-6-amino-1-(hydroxyamino)-1-oxohexan-2-yl]benzamide
CID 20646768
(2R)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 79009373
(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 16739540

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid (CID 78480818) is 2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CCCCN)NC(=O)CNC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
The InChIKey is SUMCMFBGRUWQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-13(2)17(20(28)29)24-19(27)15(10-6-7-11-21)23-16(25)12-22-18(26)14-8-4-3-5-9-14/h3-5,8-9,13,15,17H,6-7,10-12,21H2,1-2H3,(H,22,26)(H,23,25)(H,24,27)(H,28,29).
What are the key properties of 2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid?
2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid has a molecular weight of 406.48 g/mol, XLogP of 0.26, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 78480818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).