methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate

C21H29N5O5 — CID 12015843

IUPACmethyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](O)[C@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C21H29N5O5/c1-13(2)12-15(21(30)31-3)23-19(28)16-10-7-11-26(16)20(29)18(27)17(24-25-22)14-8-5-4-6-9-14/h4-6,8-9,13,15-18,27H,7,10-12H2,1-3H3,(H,23,28)/t15-,16-,17+,18+/m0/s1
InChIKeyKKWJDMRKHAOSKI-WNRNVDISSA-N
MW431.49 g/mol
LogP2.09
Rot. Bonds9

About methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate (PubChem CID 12015843) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
PubChem CID12015843
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Namemethyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](O)[C@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C21H29N5O5/c1-13(2)12-15(21(30)31-3)23-19(28)16-10-7-11-26(16)20(29)18(27)17(24-25-22)14-8-5-4-6-9-14/h4-6,8-9,13,15-18,27H,7,10-12H2,1-3H3,(H,23,28)/t15-,16-,17+,18+/m0/s1
InChIKeyKKWJDMRKHAOSKI-WNRNVDISSA-N
XLogP2.09
TPSA144.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate (CID 12015843) is methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](O)[C@H](N=[N+]=[N-])c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
The InChIKey is KKWJDMRKHAOSKI-WNRNVDISSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-13(2)12-15(21(30)31-3)23-19(28)16-10-7-11-26(16)20(29)18(27)17(24-25-22)14-8-5-4-6-9-14/h4-6,8-9,13,15-18,27H,7,10-12H2,1-3H3,(H,23,28)/t15-,16-,17+,18+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate has a molecular weight of 431.49 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-[(2R,3R)-3-azido-2-hydroxy-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 12015843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).