2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C17H30N4O6 — CID 18301019

IUPAC2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)O)C(C)O
InChIInChI=1S/C17H30N4O6/c1-9(2)7-11(18)15(25)20-14(10(3)22)17(27)21-6-4-5-12(21)16(26)19-8-13(23)24/h9-12,14,22H,4-8,18H2,1-3H3,(H,19,26)(H,20,25)(H,23,24)
InChIKeyNWMMQMJWXQOXIZ-UHFFFAOYSA-N
MW386.45 g/mol
LogP-1.58
Rot. Bonds9

About 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 18301019) has the molecular formula C17H30N4O6 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID18301019
Molecular FormulaC17H30N4O6
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Name2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)CC(N)C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)O)C(C)O
InChIInChI=1S/C17H30N4O6/c1-9(2)7-11(18)15(25)20-14(10(3)22)17(27)21-6-4-5-12(21)16(26)19-8-13(23)24/h9-12,14,22H,4-8,18H2,1-3H3,(H,19,26)(H,20,25)(H,23,24)
InChIKeyNWMMQMJWXQOXIZ-UHFFFAOYSA-N
XLogP-1.58
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-1.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

(2R)-1-[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 145456526
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 11444521
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18300093
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
CID 22706353
2-[[1-[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 22658748
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101096464
4-[[(2S)-1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 170189329
2-[[1-[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18306551
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 18750893
3-amino-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18219635
2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 101200554
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18301013

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 18301019) is 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC(C)CC(N)C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)O)C(C)O.
What is the InChIKey of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is NWMMQMJWXQOXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O6/c1-9(2)7-11(18)15(25)20-14(10(3)22)17(27)21-6-4-5-12(21)16(26)19-8-13(23)24/h9-12,14,22H,4-8,18H2,1-3H3,(H,19,26)(H,20,25)(H,23,24).
What are the key properties of 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 386.45 g/mol, XLogP of -1.58, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 18301019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).