2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid

C16H29N3O4 — CID 67058651

IUPAC2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C16H29N3O4/c1-10(2)13(17)15(23)18-8-6-7-11(18)14(22)19(9-12(20)21)16(3,4)5/h10-11,13H,6-9,17H2,1-5H3,(H,20,21)/t11-,13-/m0/s1
InChIKeyKAKXYKXWAIKJHC-AAEUAGOBSA-N
MW327.43 g/mol
LogP0.67
Rot. Bonds5

About 2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid

2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid (PubChem CID 67058651) has the molecular formula C16H29N3O4 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid
PubChem CID67058651
Molecular FormulaC16H29N3O4
Molecular Weight327.43 g/mol
Exact Mass327.22
IUPAC Name2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid
SMILESCC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N(CC(=O)O)C(C)(C)C
InChIInChI=1S/C16H29N3O4/c1-10(2)13(17)15(23)18-8-6-7-11(18)14(22)19(9-12(20)21)16(3,4)5/h10-11,13H,6-9,17H2,1-5H3,(H,20,21)/t11-,13-/m0/s1
InChIKeyKAKXYKXWAIKJHC-AAEUAGOBSA-N
XLogP0.67
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid with MolForge

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Related Compounds

(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid
CID 64562703
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 15515688
1-[(2S)-2-amino-3-methylbutanoyl]-N-cyclopropylpyrrolidine-2-carboxamide
CID 61163718
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 18232493
(2R)-2-amino-1-(2-ethylpyrrolidin-1-yl)-3-methylbutan-1-one
CID 79012804
1-[(2R)-2-amino-3-methylbutanoyl]-N-methylpiperidine-2-carboxamide
CID 79013406
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]-N-tert-butyl-N-methylpyrrolidine-2-carboxamide
CID 66613794
2-[[1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232494

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid (CID 67058651) is 2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid is CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N(CC(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid?
The InChIKey is KAKXYKXWAIKJHC-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H29N3O4/c1-10(2)13(17)15(23)18-8-6-7-11(18)14(22)19(9-12(20)21)16(3,4)5/h10-11,13H,6-9,17H2,1-5H3,(H,20,21)/t11-,13-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid?
2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid has a molecular weight of 327.43 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]-tert-butylamino]acetic acid is sourced from PubChem (CID 67058651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).