(2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C17H31N3O4 — CID 67058654

IUPAC(2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(C)(C)C)C(=O)O
InChIInChI=1S/C17H31N3O4/c1-6-11(2)14(16(23)24)19-15(22)12-8-7-9-20(12)13(21)10-18-17(3,4)5/h11-12,14,18H,6-10H2,1-5H3,(H,19,22)(H,23,24)/t11-,12-,14-/m0/s1
InChIKeyDSHYBNJQGJRLJA-OBJOEFQTSA-N
MW341.45 g/mol
LogP0.98
Rot. Bonds7

About (2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 67058654) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID67058654
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Name(2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(C)(C)C)C(=O)O
InChIInChI=1S/C17H31N3O4/c1-6-11(2)14(16(23)24)19-15(22)12-8-7-9-20(12)13(21)10-18-17(3,4)5/h11-12,14,18H,6-10H2,1-5H3,(H,19,22)(H,23,24)/t11-,12-,14-/m0/s1
InChIKeyDSHYBNJQGJRLJA-OBJOEFQTSA-N
XLogP0.98
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[1-[2-(2-aminopropanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18235648
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18490438
(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 175766347
(2S)-1-[(2S,3S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 71347488
2-[[4-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18490293
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18490434
(2S)-2-[[(2S,3S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 7408559
1-[2-(tert-butylamino)acetyl]-N-methylpiperidine-2-carboxamide
CID 78986673
1-(2-aminoacetyl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]pyrrolidine-2-carboxamide
CID 70338404
2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18751013
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18300126
(2S)-1-[2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 10369929

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 67058654) is (2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is DSHYBNJQGJRLJA-OBJOEFQTSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-6-11(2)14(16(23)24)19-15(22)12-8-7-9-20(12)13(21)10-18-17(3,4)5/h11-12,14,18H,6-10H2,1-5H3,(H,19,22)(H,23,24)/t11-,12-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 341.45 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 67058654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).