tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate

C20H29Cl2N3O4 — CID 54467323

IUPACtert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC(=O)[C@H](Cc1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C20H29Cl2N3O4/c1-20(2,3)29-19(28)23-14-17(26)24-18(27)16(25(11-9-21)12-10-22)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,23,28)(H,24,26,27)/t16-/m0/s1
InChIKeyXFVLKHZAHOHGFH-INIZCTEOSA-N
MW446.38 g/mol
LogP2.54
Rot. Bonds10

About tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate (PubChem CID 54467323) has the molecular formula C20H29Cl2N3O4 and a molecular weight of 446.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate
PubChem CID54467323
Molecular FormulaC20H29Cl2N3O4
Molecular Weight446.38 g/mol
Exact Mass445.15
IUPAC Nametert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC(=O)[C@H](Cc1ccccc1)N(CCCl)CCCl
InChIInChI=1S/C20H29Cl2N3O4/c1-20(2,3)29-19(28)23-14-17(26)24-18(27)16(25(11-9-21)12-10-22)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,23,28)(H,24,26,27)/t16-/m0/s1
InChIKeyXFVLKHZAHOHGFH-INIZCTEOSA-N
XLogP2.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.54
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

benzyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate
CID 54223365
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
methyl (2S)-2-[[(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142265
methyl (2R)-2-[[(2R)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 98142268
3-methyl-2-[[(1S)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylethyl]carbamoyl]butanoic acid
CID 10693476
methyl (2S)-2-amino-3-phenylpropanoate;2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetic acid
CID 131713324
tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57312616
benzyl N-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-2-oxoethyl]carbamate
CID 118927750
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate (CID 54467323) is tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NC(=O)[C@H](Cc1ccccc1)N(CCCl)CCCl.
What is the InChIKey of tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate?
The InChIKey is XFVLKHZAHOHGFH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29Cl2N3O4/c1-20(2,3)29-19(28)23-14-17(26)24-18(27)16(25(11-9-21)12-10-22)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,23,28)(H,24,26,27)/t16-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate has a molecular weight of 446.38 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2S)-2-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 54467323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).