(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

C18H30N4O6 — CID 67726436

IUPAC(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C18H30N4O6/c1-9(2)14(18(27)28)21-16(25)13-7-6-8-22(13)17(26)11(4)20-15(24)10(3)19-12(5)23/h9-11,13-14H,6-8H2,1-5H3,(H,19,23)(H,20,24)(H,21,25)(H,27,28)/t10-,11-,13+,14-/m0/s1
InChIKeyHKLFIFHTUBUCLY-VTPLQMEGSA-N
MW398.46 g/mol
LogP-0.77
Rot. Bonds8

About (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 67726436) has the molecular formula C18H30N4O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID67726436
Molecular FormulaC18H30N4O6
Molecular Weight398.46 g/mol
Exact Mass398.22
IUPAC Name(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C18H30N4O6/c1-9(2)14(18(27)28)21-16(25)13-7-6-8-22(13)17(26)11(4)20-15(24)10(3)19-12(5)23/h9-11,13-14H,6-8H2,1-5H3,(H,19,23)(H,20,24)(H,21,25)(H,27,28)/t10-,11-,13+,14-/m0/s1
InChIKeyHKLFIFHTUBUCLY-VTPLQMEGSA-N
XLogP-0.77
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18254784
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18500901
2-[[1-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18745392
(2S)-3-methyl-2-[[(2S)-1-[(2S)-2-[[(2S)-2-(3-phenylbut-2-enoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 67726103
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 18232874
(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid
CID 90677922
methyl (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 73348565
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 10305959
(2S)-2-[[(2S)-1-[(2S)-2-[(2-bromo-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 70437595
4-acetamido-5-[[1-[[3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[2-[[(2R)-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 142110629
(4S)-4-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 162368889

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid (CID 67726436) is (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is HKLFIFHTUBUCLY-VTPLQMEGSA-N. The full InChI is InChI=1S/C18H30N4O6/c1-9(2)14(18(27)28)21-16(25)13-7-6-8-22(13)17(26)11(4)20-15(24)10(3)19-12(5)23/h9-11,13-14H,6-8H2,1-5H3,(H,19,23)(H,20,24)(H,21,25)(H,27,28)/t10-,11-,13+,14-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 398.46 g/mol, XLogP of -0.77, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 67726436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).