(2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride

C19H31ClN3O4- — CID 131724055

IUPAC(2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride
SMILESCCC[NH-].C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O.Cl
InChIInChI=1S/C16H22N2O4.C3H8N.ClH/c1-11(22-10-12-6-3-2-4-7-12)14(16(20)21)18-15(19)13-8-5-9-17-13;1-2-3-4;/h2-4,6-7,11,13-14,17H,5,8-10H2,1H3,(H,18,19)(H,20,21);4H,2-3H2,1H3;1H/q;-1;/t11-,13+,14+;;/m1../s1
InChIKeyMRNOBTQJYOWUBS-BORAUQLJSA-N
MW400.93 g/mol
LogP2.78
Rot. Bonds8

About (2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride

(2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride (PubChem CID 131724055) has the molecular formula C19H31ClN3O4- and a molecular weight of 400.93 g/mol. Its IUPAC name is (2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride.

Molecular Properties

Compound Name(2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride
PubChem CID131724055
Molecular FormulaC19H31ClN3O4-
Molecular Weight400.93 g/mol
Exact Mass400.20
IUPAC Name(2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride
SMILESCCC[NH-].C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O.Cl
InChIInChI=1S/C16H22N2O4.C3H8N.ClH/c1-11(22-10-12-6-3-2-4-7-12)14(16(20)21)18-15(19)13-8-5-9-17-13;1-2-3-4;/h2-4,6-7,11,13-14,17H,5,8-10H2,1H3,(H,18,19)(H,20,21);4H,2-3H2,1H3;1H/q;-1;/t11-,13+,14+;;/m1../s1
InChIKeyMRNOBTQJYOWUBS-BORAUQLJSA-N
XLogP2.78
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride with MolForge

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Related Compounds

benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 18223662
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
benzyl (2S)-3,3-diphenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
CID 154612158
N-cyclohexylcyclohexanamine;3-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 74324961
N-(1-phenylethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119261657
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921
(2S,3R)-3-hydroxy-2-(pyrrolidine-2-carbonylamino)butanoic acid
CID 104965322
N'-benzylpyrrolidine-2-carbohydrazide
CID 130007921
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 70062434

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride?
The IUPAC name of (2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride (CID 131724055) is (2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride.
What is the SMILES notation for (2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride?
The canonical SMILES for (2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride is CCC[NH-].C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O.Cl.
What is the InChIKey of (2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride?
The InChIKey is MRNOBTQJYOWUBS-BORAUQLJSA-N. The full InChI is InChI=1S/C16H22N2O4.C3H8N.ClH/c1-11(22-10-12-6-3-2-4-7-12)14(16(20)21)18-15(19)13-8-5-9-17-13;1-2-3-4;/h2-4,6-7,11,13-14,17H,5,8-10H2,1H3,(H,18,19)(H,20,21);4H,2-3H2,1H3;1H/q;-1;/t11-,13+,14+;;/m1../s1.
What are the key properties of (2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride?
(2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride is sourced from PubChem (CID 131724055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).