2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

C17H27N5O11 — CID 18479065

IUPAC2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H27N5O11/c18-7(1-3-11(19)24)14(29)20-8(2-4-12(25)26)15(30)22-10(6-23)16(31)21-9(17(32)33)5-13(27)28/h7-10,23H,1-6,18H2,(H2,19,24)(H,20,29)(H,21,31)(H,22,30)(H,25,26)(H,27,28)(H,32,33)
InChIKeyXXKMOIICJUDLNB-UHFFFAOYSA-N
MW477.43 g/mol
LogP-4.55
Rot. Bonds16

About 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid

2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 18479065) has the molecular formula C17H27N5O11 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
PubChem CID18479065
Molecular FormulaC17H27N5O11
Molecular Weight477.43 g/mol
Exact Mass477.17
IUPAC Name2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
SMILESNC(=O)CCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C17H27N5O11/c18-7(1-3-11(19)24)14(29)20-8(2-4-12(25)26)15(30)22-10(6-23)16(31)21-9(17(32)33)5-13(27)28/h7-10,23H,1-6,18H2,(H2,19,24)(H,20,29)(H,21,31)(H,22,30)(H,25,26)(H,27,28)(H,32,33)
InChIKeyXXKMOIICJUDLNB-UHFFFAOYSA-N
XLogP-4.55
TPSA288.54 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 5-4.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid with MolForge

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Related Compounds

4-amino-5-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263785
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18482879
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479465
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18265140
2-[[5-amino-2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18263773
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18264939
4-amino-5-[[5-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264971
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18220801
5-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478897
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18249202
4-amino-5-[[1-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263776
(4S)-4-amino-5-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455354

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid (CID 18479065) is 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is NC(=O)CCC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
The InChIKey is XXKMOIICJUDLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O11/c18-7(1-3-11(19)24)14(29)20-8(2-4-12(25)26)15(30)22-10(6-23)16(31)21-9(17(32)33)5-13(27)28/h7-10,23H,1-6,18H2,(H2,19,24)(H,20,29)(H,21,31)(H,22,30)(H,25,26)(H,27,28)(H,32,33).
What are the key properties of 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid?
2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 477.43 g/mol, XLogP of -4.55, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 18479065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).