(2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C18H31N3O6 — CID 10500305

IUPAC(2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C18H31N3O6/c1-9(2)6-13(16(24)20-15(10(3)4)18(26)27)19-17(25)14-7-12(23)8-21(14)11(5)22/h9-10,12-15,23H,6-8H2,1-5H3,(H,19,25)(H,20,24)(H,26,27)/t12-,13-,14-,15-/m0/s1
InChIKeyGAERDSYRIXKWRQ-AJNGGQMLSA-N
MW385.46 g/mol
LogP-0.28
Rot. Bonds8

About (2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 10500305) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID10500305
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C18H31N3O6/c1-9(2)6-13(16(24)20-15(10(3)4)18(26)27)19-17(25)14-7-12(23)8-21(14)11(5)22/h9-10,12-15,23H,6-8H2,1-5H3,(H,19,25)(H,20,24)(H,26,27)/t12-,13-,14-,15-/m0/s1
InChIKeyGAERDSYRIXKWRQ-AJNGGQMLSA-N
XLogP-0.28
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 5-0.28
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-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 10500305) is (2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is GAERDSYRIXKWRQ-AJNGGQMLSA-N. The full InChI is InChI=1S/C18H31N3O6/c1-9(2)6-13(16(24)20-15(10(3)4)18(26)27)19-17(25)14-7-12(23)8-21(14)11(5)22/h9-10,12-15,23H,6-8H2,1-5H3,(H,19,25)(H,20,24)(H,26,27)/t12-,13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 385.46 g/mol, XLogP of -0.28, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S,4S)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10500305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).