methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate

C24H32N7O7P — CID 53474697

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OP2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C24H32N7O7P/c1-14(2)19(25)23(32)30-18(24(33)35-3)8-15-4-6-16(7-5-15)38-39(34)13-36-17(10-37-39)9-31-12-29-20-21(26)27-11-28-22(20)31/h4-7,11-12,14,17-19H,8-10,13,25H2,1-3H3,(H,30,32)(H2,26,27,28)/t17-,18-,19-,39?/m0/s1
InChIKeyLZGNMGDSTGKYEJ-AUJCQNNNSA-N
MW561.54 g/mol
LogP1.24
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate

methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate (PubChem CID 53474697) has the molecular formula C24H32N7O7P and a molecular weight of 561.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate
PubChem CID53474697
Molecular FormulaC24H32N7O7P
Molecular Weight561.54 g/mol
Exact Mass561.21
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OP2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C24H32N7O7P/c1-14(2)19(25)23(32)30-18(24(33)35-3)8-15-4-6-16(7-5-15)38-39(34)13-36-17(10-37-39)9-31-12-29-20-21(26)27-11-28-22(20)31/h4-7,11-12,14,17-19H,8-10,13,25H2,1-3H3,(H,30,32)(H2,26,27,28)/t17-,18-,19-,39?/m0/s1
InChIKeyLZGNMGDSTGKYEJ-AUJCQNNNSA-N
XLogP1.24
TPSA195.80 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate (CID 53474697) is methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OP2(=O)CO[C@@H](Cn3cnc4c(N)ncnc43)CO2)cc1)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate?
The InChIKey is LZGNMGDSTGKYEJ-AUJCQNNNSA-N. The full InChI is InChI=1S/C24H32N7O7P/c1-14(2)19(25)23(32)30-18(24(33)35-3)8-15-4-6-16(7-5-15)38-39(34)13-36-17(10-37-39)9-31-12-29-20-21(26)27-11-28-22(20)31/h4-7,11-12,14,17-19H,8-10,13,25H2,1-3H3,(H,30,32)(H2,26,27,28)/t17-,18-,19-,39?/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate?
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate has a molecular weight of 561.54 g/mol, XLogP of 1.24, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[[(5S)-5-[(6-aminopurin-9-yl)methyl]-2-oxo-1,4,2λ5-dioxaphosphinan-2-yl]oxy]phenyl]propanoate is sourced from PubChem (CID 53474697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).