2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid

C14H23N5O8 — CID 18233519

IUPAC2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
SMILESCC(N)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H23N5O8/c1-6(15)12(24)19-8(4-9(16)20)13(25)17-5-10(21)18-7(14(26)27)2-3-11(22)23/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)
InChIKeySOWPZSAZONMQQP-UHFFFAOYSA-N
MW389.37 g/mol
LogP-3.76
Rot. Bonds12

About 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 18233519) has the molecular formula C14H23N5O8 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
PubChem CID18233519
Molecular FormulaC14H23N5O8
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Name2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
SMILESCC(N)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C14H23N5O8/c1-6(15)12(24)19-8(4-9(16)20)13(25)17-5-10(21)18-7(14(26)27)2-3-11(22)23/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)
InChIKeySOWPZSAZONMQQP-UHFFFAOYSA-N
XLogP-3.76
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 5-3.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]pentanedioic acid
CID 145453586
(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid
CID 10234248
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 145453522
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18233439
2-[[4-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18235414
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid
CID 18485681
5-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-4-(2-aminopropanoylamino)-5-oxopentanoic acid
CID 18234620
(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid
CID 11582164
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18233679
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18234616
4-amino-2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18235505
2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetic acid
CID 18218293

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid (CID 18233519) is 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid is CC(N)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?
The InChIKey is SOWPZSAZONMQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O8/c1-6(15)12(24)19-8(4-9(16)20)13(25)17-5-10(21)18-7(14(26)27)2-3-11(22)23/h6-8H,2-5,15H2,1H3,(H2,16,20)(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27).
What are the key properties of 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid?
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 389.37 g/mol, XLogP of -3.76, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18233519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).