1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C16H28N4O7 — CID 18743494

IUPAC1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)C(CO)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H28N4O7/c1-8(2)12(15(25)20-5-3-4-11(20)16(26)27)19-14(24)10(7-22)18-13(23)9(17)6-21/h8-12,21-22H,3-7,17H2,1-2H3,(H,18,23)(H,19,24)(H,26,27)
InChIKeyDRLDNBOZIYPNLY-UHFFFAOYSA-N
MW388.42 g/mol
LogP-3.00
Rot. Bonds9

About 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18743494) has the molecular formula C16H28N4O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18743494
Molecular FormulaC16H28N4O7
Molecular Weight388.42 g/mol
Exact Mass388.20
IUPAC Name1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C(NC(=O)C(CO)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C16H28N4O7/c1-8(2)12(15(25)20-5-3-4-11(20)16(26)27)19-14(24)10(7-22)18-13(23)9(17)6-21/h8-12,21-22H,3-7,17H2,1-2H3,(H,18,23)(H,19,24)(H,26,27)
InChIKeyDRLDNBOZIYPNLY-UHFFFAOYSA-N
XLogP-3.00
TPSA182.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 5-3.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18224166
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18742695
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 175893417
(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 11627472
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18744691
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18743174
1-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18248893
1-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 18240435
1-[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18744931
(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 50923450
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18742096
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid
CID 118709853

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 18743494) is 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C(NC(=O)C(CO)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DRLDNBOZIYPNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O7/c1-8(2)12(15(25)20-5-3-4-11(20)16(26)27)19-14(24)10(7-22)18-13(23)9(17)6-21/h8-12,21-22H,3-7,17H2,1-2H3,(H,18,23)(H,19,24)(H,26,27).
What are the key properties of 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 388.42 g/mol, XLogP of -3.00, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18743494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).