benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C34H36Cl2N3O6P — CID 99680855

IUPACbenzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccc(N[P@@](=O)(Oc2ccccc2)N(CCCl)CCCl)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H36Cl2N3O6P/c35-20-22-39(23-21-36)46(42,45-31-14-8-3-9-15-31)38-30-18-16-27(17-19-30)24-32(33(40)43-25-28-10-4-1-5-11-28)37-34(41)44-26-29-12-6-2-7-13-29/h1-19,32H,20-26H2,(H,37,41)(H,38,42)/t32-,46+/m0/s1
InChIKeyGZYPHXQVUHOCPK-FLQHDMJBSA-N
MW684.56 g/mol
LogP7.65
Rot. Bonds17

About benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 99680855) has the molecular formula C34H36Cl2N3O6P and a molecular weight of 684.56 g/mol. Its IUPAC name is benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID99680855
Molecular FormulaC34H36Cl2N3O6P
Molecular Weight684.56 g/mol
Exact Mass683.17
IUPAC Namebenzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(N[C@@H](Cc1ccc(N[P@@](=O)(Oc2ccccc2)N(CCCl)CCCl)cc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H36Cl2N3O6P/c35-20-22-39(23-21-36)46(42,45-31-14-8-3-9-15-31)38-30-18-16-27(17-19-30)24-32(33(40)43-25-28-10-4-1-5-11-28)37-34(41)44-26-29-12-6-2-7-13-29/h1-19,32H,20-26H2,(H,37,41)(H,38,42)/t32-,46+/m0/s1
InChIKeyGZYPHXQVUHOCPK-FLQHDMJBSA-N
XLogP7.65
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.56
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3568465
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
benzyl 3-(4-amino-3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 141301976
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
2-trimethylsilylethyl (2S)-3-(4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10098345
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 99680855) is benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is O=C(N[C@@H](Cc1ccc(N[P@@](=O)(Oc2ccccc2)N(CCCl)CCCl)cc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GZYPHXQVUHOCPK-FLQHDMJBSA-N. The full InChI is InChI=1S/C34H36Cl2N3O6P/c35-20-22-39(23-21-36)46(42,45-31-14-8-3-9-15-31)38-30-18-16-27(17-19-30)24-32(33(40)43-25-28-10-4-1-5-11-28)37-34(41)44-26-29-12-6-2-7-13-29/h1-19,32H,20-26H2,(H,37,41)(H,38,42)/t32-,46+/m0/s1.
What are the key properties of benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 684.56 g/mol, XLogP of 7.65, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[4-[[bis(2-chloroethyl)amino-phenoxyphosphoryl]amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 99680855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).