(2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid

C14H23N3O6 — CID 67272255

IUPAC(2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC(C)C(=O)N1CCC[C@@]1(N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H23N3O6/c1-8(2)11(20)17-7-3-6-14(17,15)13(23)16-9(12(21)22)4-5-10(18)19/h8-9H,3-7,15H2,1-2H3,(H,16,23)(H,18,19)(H,21,22)/t9-,14-/m0/s1
InChIKeySGODWWMMESFOQQ-XPTSAGLGSA-N
MW329.35 g/mol
LogP-0.65
Rot. Bonds7

About (2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 67272255) has the molecular formula C14H23N3O6 and a molecular weight of 329.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID67272255
Molecular FormulaC14H23N3O6
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name(2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESCC(C)C(=O)N1CCC[C@@]1(N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C14H23N3O6/c1-8(2)11(20)17-7-3-6-14(17,15)13(23)16-9(12(21)22)4-5-10(18)19/h8-9H,3-7,15H2,1-2H3,(H,16,23)(H,18,19)(H,21,22)/t9-,14-/m0/s1
InChIKeySGODWWMMESFOQQ-XPTSAGLGSA-N
XLogP-0.65
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 67272255) is (2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid is CC(C)C(=O)N1CCC[C@@]1(N)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is SGODWWMMESFOQQ-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H23N3O6/c1-8(2)11(20)17-7-3-6-14(17,15)13(23)16-9(12(21)22)4-5-10(18)19/h8-9H,3-7,15H2,1-2H3,(H,16,23)(H,18,19)(H,21,22)/t9-,14-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 329.35 g/mol, XLogP of -0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 67272255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).