2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

C14H22N4O9 — CID 18487621

IUPAC2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESNCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H22N4O9/c15-5-9(19)16-6-10(20)17-7(1-3-11(21)22)13(25)18-8(14(26)27)2-4-12(23)24/h7-8H,1-6,15H2,(H,16,19)(H,17,20)(H,18,25)(H,21,22)(H,23,24)(H,26,27)
InChIKeySGJLSUSFCSNDNY-UHFFFAOYSA-N
MW390.35 g/mol
LogP-3.15
Rot. Bonds13

About 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (PubChem CID 18487621) has the molecular formula C14H22N4O9 and a molecular weight of 390.35 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
PubChem CID18487621
Molecular FormulaC14H22N4O9
Molecular Weight390.35 g/mol
Exact Mass390.14
IUPAC Name2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
SMILESNCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H22N4O9/c15-5-9(19)16-6-10(20)17-7(1-3-11(21)22)13(25)18-8(14(26)27)2-4-12(23)24/h7-8H,1-6,15H2,(H,16,19)(H,17,20)(H,18,25)(H,21,22)(H,23,24)(H,26,27)
InChIKeySGJLSUSFCSNDNY-UHFFFAOYSA-N
XLogP-3.15
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 5-3.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18487544
(4S)-4-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 175859111
2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18486799
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18265337
2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18486039
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18486779
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18487657
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 18485681
4-[(2-aminoacetyl)amino]-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid
CID 18220986
(2S)-4-amino-2-[[(2S)-4-amino-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 87173944
5-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18487270
(2R)-2-[[2-[[(2S)-2,3-diaminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 175924824

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid (CID 18487621) is 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is NCC(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
The InChIKey is SGJLSUSFCSNDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O9/c15-5-9(19)16-6-10(20)17-7(1-3-11(21)22)13(25)18-8(14(26)27)2-4-12(23)24/h7-8H,1-6,15H2,(H,16,19)(H,17,20)(H,18,25)(H,21,22)(H,23,24)(H,26,27).
What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid has a molecular weight of 390.35 g/mol, XLogP of -3.15, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18487621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).