2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid

C15H27N5O6 — CID 18235126

IUPAC2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H27N5O6/c1-7(2)12(15(25)26)20-11(22)6-18-14(24)9(4-5-10(17)21)19-13(23)8(3)16/h7-9,12H,4-6,16H2,1-3H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)
InChIKeyDXRXYJYFADHAPA-UHFFFAOYSA-N
MW373.41 g/mol
LogP-2.57
Rot. Bonds11

About 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 18235126) has the molecular formula C15H27N5O6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID18235126
Molecular FormulaC15H27N5O6
Molecular Weight373.41 g/mol
Exact Mass373.20
IUPAC Name2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C15H27N5O6/c1-7(2)12(15(25)26)20-11(22)6-18-14(24)9(4-5-10(17)21)19-13(23)8(3)16/h7-9,12H,4-6,16H2,1-3H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)
InChIKeyDXRXYJYFADHAPA-UHFFFAOYSA-N
XLogP-2.57
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 5-2.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]propanoic acid
CID 18235107
2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18304846
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18233933
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18236706
2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 18237079
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18237484
2-[[5-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18235493
(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 175813033
(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid
CID 175761703
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18240507
4-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[(1-carboxy-2-methylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18413584
2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 10210801

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid (CID 18235126) is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid is CC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is DXRXYJYFADHAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O6/c1-7(2)12(15(25)26)20-11(22)6-18-14(24)9(4-5-10(17)21)19-13(23)8(3)16/h7-9,12H,4-6,16H2,1-3H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26).
What are the key properties of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 373.41 g/mol, XLogP of -2.57, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18235126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).