2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C13H23N3O4 — CID 51037952

IUPAC2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C13H23N3O4/c1-8(2)6-9(14)13(20)16-5-3-4-10(16)12(19)15-7-11(17)18/h8-10H,3-7,14H2,1-2H3,(H,15,19)(H,17,18)/t9-,10-/m0/s1
InChIKeyUCBPDSYUVAAHCD-UWVGGRQHSA-N
MW285.34 g/mol
LogP-0.45
Rot. Bonds6

About 2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 51037952) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID51037952
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C13H23N3O4/c1-8(2)6-9(14)13(20)16-5-3-4-10(16)12(19)15-7-11(17)18/h8-10H,3-7,14H2,1-2H3,(H,15,19)(H,17,18)/t9-,10-/m0/s1
InChIKeyUCBPDSYUVAAHCD-UWVGGRQHSA-N
XLogP-0.45
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 51037952) is 2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is UCBPDSYUVAAHCD-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-8(2)6-9(14)13(20)16-5-3-4-10(16)12(19)15-7-11(17)18/h8-10H,3-7,14H2,1-2H3,(H,15,19)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 285.34 g/mol, XLogP of -0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 51037952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).