5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

C16H29N5O8 — CID 18743486

IUPAC5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C(CO)NC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O8/c1-7(2)12(15(27)19-9(16(28)29)3-4-11(18)24)21-14(26)10(6-23)20-13(25)8(17)5-22/h7-10,12,22-23H,3-6,17H2,1-2H3,(H2,18,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29)
InChIKeyLWNWDEFPOGAHHE-UHFFFAOYSA-N
MW419.44 g/mol
LogP-4.24
Rot. Bonds13

About 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 18743486) has the molecular formula C16H29N5O8 and a molecular weight of 419.44 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
PubChem CID18743486
Molecular FormulaC16H29N5O8
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(NC(=O)C(CO)NC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O8/c1-7(2)12(15(27)19-9(16(28)29)3-4-11(18)24)21-14(26)10(6-23)20-13(25)8(17)5-22/h7-10,12,22-23H,3-6,17H2,1-2H3,(H2,18,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29)
InChIKeyLWNWDEFPOGAHHE-UHFFFAOYSA-N
XLogP-4.24
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 5-4.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 145457930
5-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18744743
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18484669
(4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10147567
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 18744821
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18483153
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 19999904
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18744943
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18220889
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 18744742
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 22659792
3-amino-4-[[1-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254221

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 18743486) is 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(CO)NC(=O)C(N)CO)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is LWNWDEFPOGAHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O8/c1-7(2)12(15(27)19-9(16(28)29)3-4-11(18)24)21-14(26)10(6-23)20-13(25)8(17)5-22/h7-10,12,22-23H,3-6,17H2,1-2H3,(H2,18,24)(H,19,27)(H,20,25)(H,21,26)(H,28,29).
What are the key properties of 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 419.44 g/mol, XLogP of -4.24, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18743486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).