5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

C18H31N5O8 — CID 18233960

IUPAC5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H31N5O8/c1-4-8(2)14(17(29)21-10(18(30)31)5-6-12(20)24)23-16(28)11(7-13(25)26)22-15(27)9(3)19/h8-11,14H,4-7,19H2,1-3H3,(H2,20,24)(H,21,29)(H,22,27)(H,23,28)(H,25,26)(H,30,31)
InChIKeyNAKPFSPCPPKVMQ-UHFFFAOYSA-N
MW445.47 g/mol
LogP-2.34
Rot. Bonds14

About 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 18233960) has the molecular formula C18H31N5O8 and a molecular weight of 445.47 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
PubChem CID18233960
Molecular FormulaC18H31N5O8
Molecular Weight445.47 g/mol
Exact Mass445.22
IUPAC Name5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)NC(CCC(N)=O)C(=O)O
InChIInChI=1S/C18H31N5O8/c1-4-8(2)14(17(29)21-10(18(30)31)5-6-12(20)24)23-16(28)11(7-13(25)26)22-15(27)9(3)19/h8-11,14H,4-7,19H2,1-3H3,(H2,20,24)(H,21,29)(H,22,27)(H,23,28)(H,25,26)(H,30,31)
InChIKeyNAKPFSPCPPKVMQ-UHFFFAOYSA-N
XLogP-2.34
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 5-2.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18234754
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 175639645
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263836
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18236539
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18236197
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18235162
5-amino-2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 18235033
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264627
(4S)-4-amino-5-[[(2S,3S)-1-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 145455406
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18236239
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18233556
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18480400

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid (CID 18233960) is 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)NC(CCC(N)=O)C(=O)O.
What is the InChIKey of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is NAKPFSPCPPKVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O8/c1-4-8(2)14(17(29)21-10(18(30)31)5-6-12(20)24)23-16(28)11(7-13(25)26)22-15(27)9(3)19/h8-11,14H,4-7,19H2,1-3H3,(H2,20,24)(H,21,29)(H,22,27)(H,23,28)(H,25,26)(H,30,31).
What are the key properties of 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid?
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 445.47 g/mol, XLogP of -2.34, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18233960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).