(2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate

C13H23N3O4 — CID 11877118

IUPAC(2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCC(C)C[C@H]([NH3+])C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C13H23N3O4/c1-8(2)6-9(14)12(18)15-7-11(17)16-5-3-4-10(16)13(19)20/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/t9-,10-/m0/s1
InChIKeyYFBBUHJJUXXZOF-UWVGGRQHSA-N
MW285.34 g/mol
LogP-2.50
Rot. Bonds6

About (2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate

(2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 11877118) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID11877118
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name(2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCC(C)C[C@H]([NH3+])C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C13H23N3O4/c1-8(2)6-9(14)12(18)15-7-11(17)16-5-3-4-10(16)13(19)20/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/t9-,10-/m0/s1
InChIKeyYFBBUHJJUXXZOF-UWVGGRQHSA-N
XLogP-2.50
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-2.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Diprotin A
CID 94701
L-Alanyl-L-proline
CID 83525
Gly-L-Pro
CID 6993386
Leu-Pro
CID 80817
(2S)-2-[(2-azaniumylacetyl)amino]-4-methylpentanoate
CID 1548899
Val-Pro-Pro
CID 9818200
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 10222526
Ile-Pro
CID 444876
L-Valyl-L-prolyl-L-leucine
CID 146208
Glu-Leu
CID 9856500
LL dipeptide zwitterion
CID 6992072
Alanylleucine zwitterion
CID 6992128

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 11877118) is (2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate is CC(C)C[C@H]([NH3+])C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is YFBBUHJJUXXZOF-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-8(2)6-9(14)12(18)15-7-11(17)16-5-3-4-10(16)13(19)20/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/t9-,10-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
(2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of -2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11877118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).