2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

C17H31N5O8 — CID 18743229

IUPAC2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C17H31N5O8/c1-3-8(2)13(17(29)30)22-15(27)10(4-5-12(19)25)20-16(28)11(7-24)21-14(26)9(18)6-23/h8-11,13,23-24H,3-7,18H2,1-2H3,(H2,19,25)(H,20,28)(H,21,26)(H,22,27)(H,29,30)
InChIKeyBEEIYFUOYYYHOP-UHFFFAOYSA-N
MW433.46 g/mol
LogP-3.85
Rot. Bonds14

About 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (PubChem CID 18743229) has the molecular formula C17H31N5O8 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
PubChem CID18743229
Molecular FormulaC17H31N5O8
Molecular Weight433.46 g/mol
Exact Mass433.22
IUPAC Name2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)O
InChIInChI=1S/C17H31N5O8/c1-3-8(2)13(17(29)30)22-15(27)10(4-5-12(19)25)20-16(28)11(7-24)21-14(26)9(18)6-23/h8-11,13,23-24H,3-7,18H2,1-2H3,(H2,19,25)(H,20,28)(H,21,26)(H,22,27)(H,29,30)
InChIKeyBEEIYFUOYYYHOP-UHFFFAOYSA-N
XLogP-3.85
TPSA234.17 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 5-3.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[4-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid
CID 18479071
(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 145455038
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18482823
2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18222092
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22658247
2-[[5-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 18223915
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 10234285
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18743686
(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-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18479360
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18235162
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18743486

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid (CID 18743229) is 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(N)CO)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is BEEIYFUOYYYHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O8/c1-3-8(2)13(17(29)30)22-15(27)10(4-5-12(19)25)20-16(28)11(7-24)21-14(26)9(18)6-23/h8-11,13,23-24H,3-7,18H2,1-2H3,(H2,19,25)(H,20,28)(H,21,26)(H,22,27)(H,29,30).
What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid?
2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 433.46 g/mol, XLogP of -3.85, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18743229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).