2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid

C18H31N5O8 — CID 22704973

IUPAC2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H31N5O8/c1-9(2)7-10(19)16(28)23-11(3-5-13(20)24)17(29)21-8-14(25)22-12(18(30)31)4-6-15(26)27/h9-12H,3-8,19H2,1-2H3,(H2,20,24)(H,21,29)(H,22,25)(H,23,28)(H,26,27)(H,30,31)
InChIKeyXCUZMYRLZNBWEY-UHFFFAOYSA-N
MW445.47 g/mol
LogP-2.34
Rot. Bonds15

About 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 22704973) has the molecular formula C18H31N5O8 and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID22704973
Molecular FormulaC18H31N5O8
Molecular Weight445.47 g/mol
Exact Mass445.22
IUPAC Name2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
SMILESCC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H31N5O8/c1-9(2)7-10(19)16(28)23-11(3-5-13(20)24)17(29)21-8-14(25)22-12(18(30)31)4-6-15(26)27/h9-12H,3-8,19H2,1-2H3,(H2,20,24)(H,21,29)(H,22,25)(H,23,28)(H,26,27)(H,30,31)
InChIKeyXCUZMYRLZNBWEY-UHFFFAOYSA-N
XLogP-2.34
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 5-2.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22704978
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22706559
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 134825272
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22704933
5-amino-2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18298889
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22705429
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18248649
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 22703768
2-[[5-amino-2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22704955
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 145456412
2-[[2-[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]propanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 22226345
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18301677

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid (CID 22704973) is 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid is CC(C)CC(N)C(=O)NC(CCC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is XCUZMYRLZNBWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O8/c1-9(2)7-10(19)16(28)23-11(3-5-13(20)24)17(29)21-8-14(25)22-12(18(30)31)4-6-15(26)27/h9-12H,3-8,19H2,1-2H3,(H2,20,24)(H,21,29)(H,22,25)(H,23,28)(H,26,27)(H,30,31).
What are the key properties of 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 445.47 g/mol, XLogP of -2.34, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 22704973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).