tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate

C33H41N3O4 — CID 154618545

IUPACtert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H41N3O4/c1-23(2)21-28(31(39)40-32(3,4)5)35-30(38)27(34)22-29(37)36-33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-28H,21-22,34H2,1-5H3,(H,35,38)(H,36,37)/t27-,28-/m0/s1
InChIKeyZFIHTJOKCKXWRM-NSOVKSMOSA-N
MW543.71 g/mol
LogP4.68
Rot. Bonds11

About tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate

tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate (PubChem CID 154618545) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate
PubChem CID154618545
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H41N3O4/c1-23(2)21-28(31(39)40-32(3,4)5)35-30(38)27(34)22-29(37)36-33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-28H,21-22,34H2,1-5H3,(H,35,38)(H,36,37)/t27-,28-/m0/s1
InChIKeyZFIHTJOKCKXWRM-NSOVKSMOSA-N
XLogP4.68
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate 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 (2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 164909744
tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride
CID 138114608
benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
CID 11388759
tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 175899058
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]acetyl]amino]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioic acid
CID 175758776
benzyl (2R)-2-amino-4-oxo-4-(tritylamino)butanoate
CID 11488105
tert-butyl (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57152503
benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoate
CID 10603702
tert-butyl (2R)-4-methyl-2-[[(2S)-3-phenyl-2-(N-phenylanilino)(311C)propanoyl]amino]pentanoate
CID 177486996
tert-butyl N-[(2S)-1-[6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]hex-3-enylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 140727804
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate (CID 154618545) is tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H](N)CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate?
The InChIKey is ZFIHTJOKCKXWRM-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-23(2)21-28(31(39)40-32(3,4)5)35-30(38)27(34)22-29(37)36-33(24-15-9-6-10-16-24,25-17-11-7-12-18-25)26-19-13-8-14-20-26/h6-20,23,27-28H,21-22,34H2,1-5H3,(H,35,38)(H,36,37)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate?
tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate has a molecular weight of 543.71 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 154618545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).