2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid

C16H28N4O6 — CID 18742888

IUPAC2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C16H28N4O6/c1-3-9(2)13(15(25)18-7-12(22)23)19-14(24)11-5-4-6-20(11)16(26)10(17)8-21/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,25)(H,19,24)(H,22,23)
InChIKeyPSBQOAMEOSVONQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP-1.97
Rot. Bonds9

About 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid

2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 18742888) has the molecular formula C16H28N4O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid
PubChem CID18742888
Molecular FormulaC16H28N4O6
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC Name2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)NCC(=O)O
InChIInChI=1S/C16H28N4O6/c1-3-9(2)13(15(25)18-7-12(22)23)19-14(24)11-5-4-6-20(11)16(26)10(17)8-21/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,25)(H,19,24)(H,22,23)
InChIKeyPSBQOAMEOSVONQ-UHFFFAOYSA-N
XLogP-1.97
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 10183751
1-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18742895
2-[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid
CID 18742710
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 18742883
2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 101387541
(4S)-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 175752726
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18300126
2-[[(2S)-1-[(2S,3S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 71404044
2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18235648
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19999313
2-[[6-amino-2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18742930
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 19997408

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 18742888) is 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid is CCC(C)C(NC(=O)C1CCCN1C(=O)C(N)CO)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is PSBQOAMEOSVONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O6/c1-3-9(2)13(15(25)18-7-12(22)23)19-14(24)11-5-4-6-20(11)16(26)10(17)8-21/h9-11,13,21H,3-8,17H2,1-2H3,(H,18,25)(H,19,24)(H,22,23).
What are the key properties of 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid?
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 372.42 g/mol, XLogP of -1.97, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 18742888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).