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

C17H30N4O6 — CID 18750893

IUPAC2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(N)C(C)O)C(=O)NCC(=O)O
InChIInChI=1S/C17H30N4O6/c1-9(2)7-11(15(25)19-8-13(23)24)20-16(26)12-5-4-6-21(12)17(27)14(18)10(3)22/h9-12,14,22H,4-8,18H2,1-3H3,(H,19,25)(H,20,26)(H,23,24)
InChIKeyCTLYSBCVNQSNLG-UHFFFAOYSA-N
MW386.45 g/mol
LogP-1.58
Rot. Bonds9

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

2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 18750893) has the molecular formula C17H30N4O6 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
PubChem CID18750893
Molecular FormulaC17H30N4O6
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Name2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(N)C(C)O)C(=O)NCC(=O)O
InChIInChI=1S/C17H30N4O6/c1-9(2)7-11(15(25)19-8-13(23)24)20-16(26)12-5-4-6-21(12)17(27)14(18)10(3)22/h9-12,14,22H,4-8,18H2,1-3H3,(H,19,25)(H,20,26)(H,23,24)
InChIKeyCTLYSBCVNQSNLG-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-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

(4S)-4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[[(2S)-1-(carboxymethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10168315
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 10011080
6-amino-2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18750897
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 175897379
2-[[(2S)-1-[2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 175731269
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18300203
2-[[(2S)-4-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
CID 7154484
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18746580
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18746980
1-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18748106
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238397
2-[[1-[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 18301019

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 18750893) is 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid is CC(C)CC(NC(=O)C1CCCN1C(=O)C(N)C(C)O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?
The InChIKey is CTLYSBCVNQSNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O6/c1-9(2)7-11(15(25)19-8-13(23)24)20-16(26)12-5-4-6-21(12)17(27)14(18)10(3)22/h9-12,14,22H,4-8,18H2,1-3H3,(H,19,25)(H,20,26)(H,23,24).
What are the key properties of 2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]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-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 18750893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).