(2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C16H27N3O6 — CID 145455477

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C16H27N3O6/c1-9(2)8-11(16(24)25)18-14(22)12-4-3-7-19(12)15(23)10(17)5-6-13(20)21/h9-12H,3-8,17H2,1-2H3,(H,18,22)(H,20,21)(H,24,25)/t10-,11-,12-/m0/s1
InChIKeySYWCGQOIIARSIX-SRVKXCTJSA-N
MW357.41 g/mol
LogP-0.22
Rot. Bonds9

About (2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 145455477) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID145455477
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)C(=O)O
InChIInChI=1S/C16H27N3O6/c1-9(2)8-11(16(24)25)18-14(22)12-4-3-7-19(12)15(23)10(17)5-6-13(20)21/h9-12H,3-8,17H2,1-2H3,(H,18,22)(H,20,21)(H,24,25)/t10-,11-,12-/m0/s1
InChIKeySYWCGQOIIARSIX-SRVKXCTJSA-N
XLogP-0.22
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

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CID 11318905
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CID 94701
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Leu-Pro
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CID 151023
Val-Pro-Pro
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Ophthalmic acid
CID 7018721
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 10222526
Glu-Glu
CID 439500
L-gamma-glutamyl-L-isoleucine
CID 22885096
5-oxo-L-prolyl-L-glutamine
CID 11010621
Glycyl-prolyl-glutamic acid
CID 3080768

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 145455477) is (2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is SYWCGQOIIARSIX-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-9(2)8-11(16(24)25)18-14(22)12-4-3-7-19(12)15(23)10(17)5-6-13(20)21/h9-12H,3-8,17H2,1-2H3,(H,18,22)(H,20,21)(H,24,25)/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 357.41 g/mol, XLogP of -0.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 145455477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).