(2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C18H31N3O6 — CID 5287408

IUPAC(2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCNC(=O)[C@@H](O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
InChIInChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
InChIKeyUDNIFTKCMDIXFC-ABHRYQDASA-N
MW385.46 g/mol
LogP-0.13
Rot. Bonds10

About (2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 5287408) has the molecular formula C18H31N3O6 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID5287408
Molecular FormulaC18H31N3O6
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Name(2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCNC(=O)[C@@H](O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC
InChIInChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
InChIKeyUDNIFTKCMDIXFC-ABHRYQDASA-N
XLogP-0.13
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 5287408) is (2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CCCNC(=O)[C@@H](O)CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UDNIFTKCMDIXFC-ABHRYQDASA-N. The full InChI is InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of -0.13, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3S)-2-[[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5287408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).