(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride

C13H24ClN3O4 — CID 139607955

IUPAC(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O.Cl
InChIInChI=1S/C13H23N3O4.ClH/c1-8(2)6-9(13(19)20)15-12(18)10-4-3-5-16(10)11(17)7-14;/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20);1H/t9-,10-;/m0./s1
InChIKeyPLLXIFZVIBBPPY-IYPAPVHQSA-N
MW321.81 g/mol
LogP-0.03
Rot. Bonds6

About (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride

(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride (PubChem CID 139607955) has the molecular formula C13H24ClN3O4 and a molecular weight of 321.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
PubChem CID139607955
Molecular FormulaC13H24ClN3O4
Molecular Weight321.81 g/mol
Exact Mass321.15
IUPAC Name(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O.Cl
InChIInChI=1S/C13H23N3O4.ClH/c1-8(2)6-9(13(19)20)15-12(18)10-4-3-5-16(10)11(17)7-14;/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20);1H/t9-,10-;/m0./s1
InChIKeyPLLXIFZVIBBPPY-IYPAPVHQSA-N
XLogP-0.03
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[1-[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18490528
2-[[1-[2-[(2-aminoacetyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487785
2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18490439
2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18490469
2-[[1-[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 23112845
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 45380679
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71368732
(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 175740930
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-butylpentanedioic acid
CID 67061894
2-[[1-[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18485826
2-[[1-[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18487020
2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18220026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride (CID 139607955) is (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O.Cl.
What is the InChIKey of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride?
The InChIKey is PLLXIFZVIBBPPY-IYPAPVHQSA-N. The full InChI is InChI=1S/C13H23N3O4.ClH/c1-8(2)6-9(13(19)20)15-12(18)10-4-3-5-16(10)11(17)7-14;/h8-10H,3-7,14H2,1-2H3,(H,15,18)(H,19,20);1H/t9-,10-;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride?
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of -0.03, 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-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid;hydrochloride is sourced from PubChem (CID 139607955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).