(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

C19H34N4O5 — CID 10222526

IUPAC(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
InChIInChI=1S/C19H34N4O5/c1-6-11(4)15(19(27)28)22-17(25)13-8-7-9-23(13)18(26)14(10(2)3)21-16(24)12(5)20/h10-15H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyYARBOBGBIYUVQB-YTFOTSKYSA-N
MW398.50 g/mol
LogP0.08
Rot. Bonds9

About (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 10222526) has the molecular formula C19H34N4O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID10222526
Molecular FormulaC19H34N4O5
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
InChIInChI=1S/C19H34N4O5/c1-6-11(4)15(19(27)28)22-17(25)13-8-7-9-23(13)18(26)14(10(2)3)21-16(24)12(5)20/h10-15H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyYARBOBGBIYUVQB-YTFOTSKYSA-N
XLogP0.08
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid (CID 10222526) is (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is YARBOBGBIYUVQB-YTFOTSKYSA-N. The full InChI is InChI=1S/C19H34N4O5/c1-6-11(4)15(19(27)28)22-17(25)13-8-7-9-23(13)18(26)14(10(2)3)21-16(24)12(5)20/h10-15H,6-9,20H2,1-5H3,(H,21,24)(H,22,25)(H,27,28)/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 398.50 g/mol, XLogP of 0.08, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 10222526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).