methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate

C29H36N2O10 — CID 11180632

IUPACmethyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](CCC1(CC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)OCCO1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H36N2O10/c1-36-25(32)23(30-27(34)38-19-21-9-5-3-6-10-21)13-15-29(40-17-18-41-29)16-14-24(26(33)37-2)31-28(35)39-20-22-11-7-4-8-12-22/h3-12,23-24H,13-20H2,1-2H3,(H,30,34)(H,31,35)/t23-,24-/m0/s1
InChIKeyKSQLJYHGWCPWOB-ZEQRLZLVSA-N
MW572.61 g/mol
LogP3.23
Rot. Bonds14

About methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 11180632) has the molecular formula C29H36N2O10 and a molecular weight of 572.61 g/mol. Its IUPAC name is methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID11180632
Molecular FormulaC29H36N2O10
Molecular Weight572.61 g/mol
Exact Mass572.24
IUPAC Namemethyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](CCC1(CC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)OCCO1)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H36N2O10/c1-36-25(32)23(30-27(34)38-19-21-9-5-3-6-10-21)13-15-29(40-17-18-41-29)16-14-24(26(33)37-2)31-28(35)39-20-22-11-7-4-8-12-22/h3-12,23-24H,13-20H2,1-2H3,(H,30,34)(H,31,35)/t23-,24-/m0/s1
InChIKeyKSQLJYHGWCPWOB-ZEQRLZLVSA-N
XLogP3.23
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate (CID 11180632) is methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@H](CCC1(CC[C@H](NC(=O)OCc2ccccc2)C(=O)OC)OCCO1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is KSQLJYHGWCPWOB-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H36N2O10/c1-36-25(32)23(30-27(34)38-19-21-9-5-3-6-10-21)13-15-29(40-17-18-41-29)16-14-24(26(33)37-2)31-28(35)39-20-22-11-7-4-8-12-22/h3-12,23-24H,13-20H2,1-2H3,(H,30,34)(H,31,35)/t23-,24-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 572.61 g/mol, XLogP of 3.23, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,3-dioxolan-2-yl]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 11180632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).