2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C18H30N4O7 — CID 18487020

IUPAC2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)CN)C(=O)O
InChIInChI=1S/C18H30N4O7/c1-10(2)8-12(18(28)29)21-16(26)13-4-3-7-22(13)17(27)11(5-6-15(24)25)20-14(23)9-19/h10-13H,3-9,19H2,1-2H3,(H,20,23)(H,21,26)(H,24,25)(H,28,29)
InChIKeyIFSSAGGBIKQINC-UHFFFAOYSA-N
MW414.46 g/mol
LogP-1.10
Rot. Bonds11

About 2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 18487020) has the molecular formula C18H30N4O7 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID18487020
Molecular FormulaC18H30N4O7
Molecular Weight414.46 g/mol
Exact Mass414.21
IUPAC Name2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)CN)C(=O)O
InChIInChI=1S/C18H30N4O7/c1-10(2)8-12(18(28)29)21-16(26)13-4-3-7-22(13)17(27)11(5-6-15(24)25)20-14(23)9-19/h10-13H,3-9,19H2,1-2H3,(H,20,23)(H,21,26)(H,24,25)(H,28,29)
InChIKeyIFSSAGGBIKQINC-UHFFFAOYSA-N
XLogP-1.10
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[1-[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18488957
(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175740930
4-[(2-aminoacetyl)amino]-5-[2-(1-carboxyethylcarbamoyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18487011
2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18485826
5-amino-2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18487409
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18258759
2-[[1-[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18485422
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 139607955
1-[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18300051
2-[[1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487785
6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18489354
4-[(2-aminoacetyl)amino]-5-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 18487028

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 18487020) is 2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is IFSSAGGBIKQINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O7/c1-10(2)8-12(18(28)29)21-16(26)13-4-3-7-22(13)17(27)11(5-6-15(24)25)20-14(23)9-19/h10-13H,3-9,19H2,1-2H3,(H,20,23)(H,21,26)(H,24,25)(H,28,29).
What are the key properties of 2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 414.46 g/mol, XLogP of -1.10, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18487020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).