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

C14H25N3O4 — CID 7408512

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-8(2)7-10(14(20)21)16-12(18)11-5-4-6-17(11)13(19)9(3)15/h8-11H,4-7,15H2,1-3H3,(H,16,18)(H,20,21)/t9-,10-,11-/m0/s1
InChIKeyADSGHMXEAZJJNF-DCAQKATOSA-N
MW299.37 g/mol
LogP-0.06
Rot. Bonds6

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

(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 7408512) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
PubChem CID7408512
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)O
InChIInChI=1S/C14H25N3O4/c1-8(2)7-10(14(20)21)16-12(18)11-5-4-6-17(11)13(19)9(3)15/h8-11H,4-7,15H2,1-3H3,(H,16,18)(H,20,21)/t9-,10-,11-/m0/s1
InChIKeyADSGHMXEAZJJNF-DCAQKATOSA-N
XLogP-0.06
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 7408512) is (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is ADSGHMXEAZJJNF-DCAQKATOSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-8(2)7-10(14(20)21)16-12(18)11-5-4-6-17(11)13(19)9(3)15/h8-11H,4-7,15H2,1-3H3,(H,16,18)(H,20,21)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 299.37 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 7408512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).