(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid

C26H31Cl2N3O5 — CID 18345982

IUPAC(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H31Cl2N3O5/c27-11-14-30(15-12-28)21-9-4-8-20(16-21)17-22(25(33)34)29-24(32)23-10-5-13-31(23)26(35)36-18-19-6-2-1-3-7-19/h1-4,6-9,16,22-23H,5,10-15,17-18H2,(H,29,32)(H,33,34)/t22-,23-/m0/s1
InChIKeyOWNKNCKCRVKARO-GOTSBHOMSA-N
MW536.46 g/mol
LogP3.88
Rot. Bonds12

About (2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 18345982) has the molecular formula C26H31Cl2N3O5 and a molecular weight of 536.46 g/mol. Its IUPAC name is (2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID18345982
Molecular FormulaC26H31Cl2N3O5
Molecular Weight536.46 g/mol
Exact Mass535.16
IUPAC Name(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H31Cl2N3O5/c27-11-14-30(15-12-28)21-9-4-8-20(16-21)17-22(25(33)34)29-24(32)23-10-5-13-31(23)26(35)36-18-19-6-2-1-3-7-19/h1-4,6-9,16,22-23H,5,10-15,17-18H2,(H,29,32)(H,33,34)/t22-,23-/m0/s1
InChIKeyOWNKNCKCRVKARO-GOTSBHOMSA-N
XLogP3.88
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-phenyl-2-[[(2S)-1-[(4-phenyldiazenylphenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 56842539
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
(2S)-3-methylsulfanyl-2-[[(2R)-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 25425693
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
benzyl (2S)-2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 174258727
(2S)-2-[[(2S)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 177472107
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 25425837

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 18345982) is (2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is OWNKNCKCRVKARO-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H31Cl2N3O5/c27-11-14-30(15-12-28)21-9-4-8-20(16-21)17-22(25(33)34)29-24(32)23-10-5-13-31(23)26(35)36-18-19-6-2-1-3-7-19/h1-4,6-9,16,22-23H,5,10-15,17-18H2,(H,29,32)(H,33,34)/t22-,23-/m0/s1.
What are the key properties of (2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 536.46 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 18345982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).