tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate

C28H34N4O5 — CID 140649387

IUPACtert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate
SMILESCC(C)(C)OC(=O)COCC[C@H](NC(=O)OCc1ccccc1)c1cc(-c2ccc(N)cc2N)ccn1
InChIInChI=1S/C28H34N4O5/c1-28(2,3)37-26(33)18-35-14-12-24(32-27(34)36-17-19-7-5-4-6-8-19)25-15-20(11-13-31-25)22-10-9-21(29)16-23(22)30/h4-11,13,15-16,24H,12,14,17-18,29-30H2,1-3H3,(H,32,34)/t24-/m0/s1
InChIKeyPDURODFGIDHERA-DEOSSOPVSA-N
MW506.60 g/mol
LogP4.63
Rot. Bonds10

About tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate

tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate (PubChem CID 140649387) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate
PubChem CID140649387
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Nametert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate
SMILESCC(C)(C)OC(=O)COCC[C@H](NC(=O)OCc1ccccc1)c1cc(-c2ccc(N)cc2N)ccn1
InChIInChI=1S/C28H34N4O5/c1-28(2,3)37-26(33)18-35-14-12-24(32-27(34)36-17-19-7-5-4-6-8-19)25-15-20(11-13-31-25)22-10-9-21(29)16-23(22)30/h4-11,13,15-16,24H,12,14,17-18,29-30H2,1-3H3,(H,32,34)/t24-/m0/s1
InChIKeyPDURODFGIDHERA-DEOSSOPVSA-N
XLogP4.63
TPSA138.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[3-[4-(2,4-diaminophenyl)-3-(phenylmethoxycarbonylamino)-2-pyridinyl]propoxy]acetate
CID 174722779
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
CID 132512694
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
tert-butyl 2-(phenylmethoxycarbonylamino)-2-pyridin-2-ylacetate
CID 133061507
tert-butyl 5-hydroxy-4-(phenylmethoxycarbonylamino)pentanoate
CID 23434416
6-[(2-methylpropan-2-yl)oxy]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 130469519
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate (CID 140649387) is tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate is CC(C)(C)OC(=O)COCC[C@H](NC(=O)OCc1ccccc1)c1cc(-c2ccc(N)cc2N)ccn1.
What is the InChIKey of tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate?
The InChIKey is PDURODFGIDHERA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-28(2,3)37-26(33)18-35-14-12-24(32-27(34)36-17-19-7-5-4-6-8-19)25-15-20(11-13-31-25)22-10-9-21(29)16-23(22)30/h4-11,13,15-16,24H,12,14,17-18,29-30H2,1-3H3,(H,32,34)/t24-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate?
tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate has a molecular weight of 506.60 g/mol, XLogP of 4.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate is sourced from PubChem (CID 140649387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).